Heneicosane

  • GreenMolBD CID : 82
  • Molecular Formula : C21H44
  • Molecular Weight : 296.583
  • Exact Molecular Mass : 296.344
  • IUPAC Name : henicosane
  • InChI : InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
  • InChI Key : FNAZRRHPUDJQCJ-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCCC
  • 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
8.4381 0 0 0 21 18 0 0 9.9071 526.909 390.497 0.562873

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-184.46352 0.01 -4.191 -11.43644 3.0553 7.246

4. Compound Reactivity

DLP nRFG nLMR
15 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 18.5083 20184.9 0.893575 Severe None None Degradable 2.62E-7 0.00779858

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
HENEICOSANE
n-Heneicosane
Henicosane
629-94-7
UNII-I93S5U5DMP
Eicosane, methyl-
I93S5U5DMP
FNAZRRHPUDJQCJ-UHFFFAOYSA-N
CH3-[CH2]19-CH3
MFCD00009346
SBB061284
henicosan
Henicosane #
EINECS 211-118-9
C21H44
Heneicosane, 98%
AI3-36479
AC1L1ZIU
ACMC-1B9XJ
Heneicosane, analytical standard
DTXSID9047097
CHEBI:32931
CTK2F5971
HSDB 8351
Heneicosane[StandardMaterialforGC]
KS-000014BW
ANW-34496
LMFA11000572
ZINC62233929
AKOS015902468
MCULE-3230962872
RTR-021687
TRA0005571
AN-22070
CC-32772
LP001810
DB-054362
TL8004350
TR-021687
FT-0632670
S0293
ST51047315
X6939
C-24776
I14-19386
UNII-J3N6X3YK96 component FNAZRRHPUDJQCJ-UHFFFAOYSA-N
FD8EC3D3-E6A2-47B6-9E26-13A115192857
UNII-33822S0M40 component FNAZRRHPUDJQCJ-UHFFFAOYSA-N
MolPort-003-929-227

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Heneicosane
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 5
Abrus precatorius L. Seed 5
Andrographis paniculata Aerial 20
Azadirachta indica A. juss. Fruit coat 63
Cocos nucifera L. Flower; Floral Axis 3
Colocasia esculenta Linn. Cormel 5
Coriandrum sativum Linn. Seed 5
Cucurbita maxima Duchesne Fruit 1
Jasminum graniflorum Flower 2
Magnolia grandiflora Flower 11
Mangifera indica Fruit Pulp 6
Rosa damascena Petal; Flower 6 , 9 , 12 , 13
Viola odorata Leaf 3

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
349191171Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0709317Source Record URL
374067625Combi-BlocksSource URLSource DetailQH-0803Source Record URL
104328899ABI ChemSource URLSource DetailAC1L1ZIUSource Record URL
346448124King ScientificSource URLSource DetailKS-000014BWSource Record URL
207121435Angene ChemicalSource URLSource DetailAGN-PC-0JKAKNSource Record URL
340509361LGC StandardsSource URLSource DetailDRE-C14085000Source Record URL
162096295Chembase.cnSource URLSource Detail109552Source Record URL
152041887AKos Consulting & SolutionsSource URLSource DetailAKOS015902468Source Record URL
252370757AHH Chemical co.,ltdSource URLSource DetailMT-14398Source Record URL
126676213ChemMolSource URLSource Detail49414862Source Record URL
241113153ChemMolSource URLSource Detail99122257Source Record URL
241113154ChemMolSource URLSource Detail99122258Source Record URL
347733810Yuhao ChemicalSource URLSource DetailLQ1272Source Record URL
143435301TimTecSource URLSource DetailSBB061284Source Record URL
143801208TimTecSource URLSource DetailST51047315Source Record URL
318269243Chem-Space.com DatabaseSource URLSource DetailCSC000057173Source Record URL
91692276MolPortSource URLSource DetailMolPort-003-929-227Source Record URL
254781750Boc SciencesSource URLSource Detail629-94-7Source Record URL
3154665ChemExper Chemical DirectorySource URLSource Detailjje@@@DiUUUUUVjjjjjj`@@Source Record URL
316968549ParchemSource URLSource Detail31148Source Record URL
342581277ParchemSource URLSource DetailN-HeneicosaneSource Record URL
263701621ZINCSource URLSource DetailZINC62233929Source Record URL
164816464Finetech Industry LimitedSource URLSource DetailFT-0632670Source Record URL
24857231Sigma-AldrichSource URLSource Detail286052_ALDRICHSource Record URL
329757700Sigma-AldrichSource URLSource Detail51523_SIALSource Record URL
253217640MculeSource URLSource DetailMCULE-3230962872Source Record URL
342433329Wubei-BiochemSource URLSource DetailWB015237SUSource Record URL
355171862MuseChemSource URLSource DetailR056469Source Record URL
56368526MP BiomedicalsSource URLSource Detail211565Source Record URL
310274488Glentham Life Sciences Ltd.Source URLSource DetailGL6667Source Record URL
160801997AnwardSource URLSource DetailANW-34496Source Record URL
347757912Alfa ChemistrySource URLSource Detail629-94-7Source Record URL
202825694Debye Scientific Co., LtdSource URLSource DetailDB-054362Source Record URL
204371484TractusSource URLSource DetailRTR-021687Source Record URL
204938771TractusSource URLSource DetailTR-021687Source Record URL
252270683TractusSource URLSource DetailTRA0005571Source Record URL
316396203abcr GmbHSource URLSource DetailAB116964Source Record URL
87570780TCI (Tokyo Chemical Industry)Source URLSource DetailH0367Source Record URL
87575817TCI (Tokyo Chemical Industry)Source URLSource DetailS0293Source Record URL
57327587NovoSeekSource URLSource Detail12403Source Record URL
3609314921717 CheMall CorporationSource URLSource DetailBG07744159Source Record URL
347229924LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01285567Source Record URL
49834212Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8004350Source Record URL
252553540AK Scientific, Inc. (AKSCI)Source URLSource DetailX6939Source Record URL
223676957AN PharmaTechSource URLSource DetailAN-22070Source Record URL
321916399AcadechemSource URLSource DetailACDS-034797Source Record URL
162633176ChemTikSource URLSource DetailCTK2F5971Source Record URL
125332189ISpharmSource URLSource DetailI14-19386Source Record URL
162268948AchemicaSource URLSource DetailACMC-1B9XJSource Record URL