Nonadecane

  • GreenMolBD CID : 77
  • Molecular Formula : C19H40
  • Molecular Weight : 268.529
  • Exact Molecular Mass : 268.313
  • IUPAC Name : nonadecane
  • InChI : InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
  • InChI Key : LQERIDTXQFOHKA-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Acyclic alkane; Alkane; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
7.6579 0 0 0 19 16 0 0 8.9837 478.05 356.033 0.561717

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-167.262 0 -4.185 -11.43526 3.06617 7.251

4. Compound Reactivity

DLP nRFG nLMR
14 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 14.7984 25989.7 0.899619 Severe None None Degradable 1.18E-6 0.0183378

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes No Yes Yes Yes

7. Synonyms

Name
NONADECANE
n-Nonadecane
629-92-5
Nonadekan
UNII-NMY21D3Y5T
NMY21D3Y5T
N-NONADECANE, 99%
UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID
CH3-[CH2]17-CH3
UNKNOWN PHOSPHOLIPID FRAGMENT
MFCD00009012
AN-329/40543671
Nonadecane, analytical standard
UPL
nonadecan
EINECS 211-116-8
Nonadecane, 99%
NSC 77136
AI3-36122
AC1L1ZIO
bmse000764
n-Nonadecane, 99% 25g
ARONIS020629
QSPL 079
DTXSID9047170
CHEBI:32927
CTK2F6296
HSDB 8349
LQERIDTXQFOHKA-UHFFFAOYSA-N
MolPort-002-351-165
KS-00004CB3
NSC77136
ZINC8398603
ANW-42120
LMFA11000578
NSC-77136
SBB058691
STK032371
AKOS000487358
MCULE-7331201096
RTR-021683
TRA0009059
AK126519
AN-22069
LP008228
KB-110288
TL8004347
TR-021683
FT-0673031
N0282
S0291
ST24031484
ST45034357
V0207
I14-19385
I14-55315
5DFF1F48-853A-4CE2-852C-81C871EF1DA6
UNII-CI87N1IM01 component LQERIDTXQFOHKA-UHFFFAOYSA-N
UNII-J3N6X3YK96 component LQERIDTXQFOHKA-UHFFFAOYSA-N
UNII-33822S0M40 component LQERIDTXQFOHKA-UHFFFAOYSA-N

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Nonadecane
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 5
Andrographis paniculata Aerial 20
Azadirachta indica A. juss. Fruit coat 63
Colocasia esculenta Linn. Cormel 5
Coriandrum sativum Linn. Seed 4
Cucurbita maxima Duchesne Fruit; Leaf 1
Jasminum graniflorum Flower 2
Lantana camara L Aerial 2
Mangifera indica Fruit Pulp 6
Rosa damascena Flower; Petal 4 , 6 , 9 , 11 , 12 , 13

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
254781749Boc SciencesSource URLSource Detail629-92-5Source Record URL
342433293Wubei-BiochemSource URLSource DetailWB435633STSource Record URL
355190981MuseChemSource URLSource DetailR056467Source Record URL
125332188ISpharmSource URLSource DetailI14-19385Source Record URL
144103617ISpharmSource URLSource DetailI14-55315Source Record URL
275929613BePharm Ltd.Source URLSource DetailB145271Source Record URL
89394088MolPortSource URLSource DetailMolPort-002-351-165Source Record URL
47190703AronisSource URLSource DetailARONIS020629Source Record URL
258523767ZINCSource URLSource DetailZINC8398603Source Record URL
346508518King ScientificSource URLSource DetailKS-00004CB3Source Record URL
349191149Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0709295Source Record URL
223676955AN PharmaTechSource URLSource DetailAN-22069Source Record URL
24867963Sigma-AldrichSource URLSource Detail442693_SUPELCOSource Record URL
329765515Sigma-AldrichSource URLSource Detail74158_SIALSource Record URL
24897604Sigma-AldrichSource URLSource DetailN28906_ALDRICHSource Record URL
143433138TimTecSource URLSource DetailSBB058691Source Record URL
144020603TimTecSource URLSource DetailST45034357Source Record URL
204362977TractusSource URLSource DetailRTR-021683Source Record URL
204938769TractusSource URLSource DetailTR-021683Source Record URL
252270687TractusSource URLSource DetailTRA0009059Source Record URL
310278130Glentham Life Sciences Ltd.Source URLSource DetailGK3104Source Record URL
164763624Finetech Industry LimitedSource URLSource DetailFT-0673031Source Record URL
126676212ChemMolSource URLSource Detail49414861Source Record URL
241113152ChemMolSource URLSource Detail99122256Source Record URL
170218540MculeSource URLSource DetailMCULE-7331201096Source Record URL
316409026abcr GmbHSource URLSource DetailAB139630Source Record URL
316433838abcr GmbHSource URLSource DetailAB178064Source Record URL
249851239SyntreeSource URLSource DetailST24031484Source Record URL
17100321SpecsSource URLSource DetailAN-329/40543671Source Record URL
3134092ChemExper Chemical DirectorySource URLSource Detailjli@@@DiUUUUUjjjjjj@@@Source Record URL
315445775Phion LtdSource URLSource Detail47536684Source Record URL
329734492VladaChemSource URLSource DetailVL143624Source Record URL
162633501ChemTikSource URLSource DetailCTK2F6296Source Record URL
354304063iChemical Technology USA IncSource URLSource DetailEBD2204682Source Record URL
336304015Angene ChemicalSource URLSource DetailAGN-PC-0WAKKSSource Record URL
162096980Chembase.cnSource URLSource Detail110933Source Record URL
57684835Vitas-M LaboratorySource URLSource DetailSTK032371Source Record URL
7891011SMIDSource URLSource DetailUPLSource Record URL
340510007LGC StandardsSource URLSource DetailDRE-C15622000Source Record URL
312309097NORRIS PHARMSource URLSource DetailTH-MA09216Source Record URL
49834209Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8004347Source Record URL
87573640TCI (Tokyo Chemical Industry)Source URLSource DetailN0282Source Record URL
87575815TCI (Tokyo Chemical Industry)Source URLSource DetailS0291Source Record URL
250217769Founder PharmaSource URLSource DetailFD33704Source Record URL
57327586NovoSeekSource URLSource Detail12401Source Record URL
255448272OXCHEM CORPORATIONSource URLSource DetailAX8145271Source Record URL
104328893ABI ChemSource URLSource DetailAC1L1ZIOSource Record URL
162187571AK Scientific, Inc. (AKSCI)Source URLSource DetailV0207Source Record URL
163736721Nanjing KaimuboSource URLSource DetailKB-110288Source Record URL
51075395MP BiomedicalsSource URLSource Detail217070Source Record URL
369144409AmbinterSource URLSource DetailAmb1785843Source Record URL
3608392511717 CheMall CorporationSource URLSource DetailBG07651918Source Record URL
346694501LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00195139Source Record URL
313052478MolepediaSource URLSource DetailM10017077PSource Record URL
160809620AnwardSource URLSource DetailANW-42120Source Record URL
105034564AKos Consulting & SolutionsSource URLSource DetailAKOS000487358Source Record URL
252035641Bide Pharmatech Ltd.Source URLSource DetailBD145271Source Record URL