Octadecane

  • GreenMolBD CID : 76
  • Molecular Formula : C18H38
  • Molecular Weight : 254.502
  • Exact Molecular Mass : 254.297
  • IUPAC Name : octadecane
  • InChI : InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
  • InChI Key : RZJRJXONCZWCBN-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCC
  • 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
7.2678 0 0 0 18 15 0 0 8.522 453.621 338.801 0.561045

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-158.661428 0 -4.181 -11.43471 3.07172 7.253

4. Compound Reactivity

DLP nRFG nLMR
12 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 13.1801 29374.3 0.899083 Severe None None Degradable 2.50E-6 0.0280086

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
OCTADECANE
n-Octadecane
593-45-3
Octadecan
UNII-N102P6HAIU
N102P6HAIU
RZJRJXONCZWCBN-UHFFFAOYSA-N
Octadecane, 99%
MFCD00009007
SBB061159
Octadecane, analytical standard
Octadecane, n-
Oktadekan
CCRIS 681
stearyl group
NSC 4201
EINECS 209-790-3
C18H38
ACMC-1ASVK
AI3-06523
EC 209-790-3
AC1L1XS9
n-OCTADECANE, 97%
KSC273C7B
DTXSID9047172
CHEBI:32926
CTK1H3170
HSDB 8348
NSC4201
MolPort-002-485-390
CH3-[CH2]16-CH3
KS-000010TW
NSC-4201
6494AF
ANW-42117
LMFA11000581
ZINC59592152
n-Octadecane, technical, 90% 1kg
AKOS015903064
MCULE-2392852814
Octadecane, purum, >=97.0% (GC)
RTR-020597
TRA0008902
AN-21552
KB-79522
LP007710
LP085908
SC-81162
TR-020597
FT-0699867
O0003
S0290
ST51047213
I14-19275
UNII-CI87N1IM01 component RZJRJXONCZWCBN-UHFFFAOYSA-N
UNII-J3N6X3YK96 component RZJRJXONCZWCBN-UHFFFAOYSA-N
379E5588-B955-4C35-88E0-21E7DF38DE0E
UNII-33822S0M40 component RZJRJXONCZWCBN-UHFFFAOYSA-N
InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H
128271-18-1

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Octadecane
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 5
Abrus precatorius L. Seed 5
Andrographis paniculata Aerial 20
Aquilaria malaccensis Wood 12
Azadirachta indica A. juss. Fruit coat 63
Colocasia esculenta Linn. Cormel 5
Coriandrum sativum Linn. 39 , 40
Crinum latifolium L.  Leaf 1
Cucurbita maxima Duchesne Seed 1
Curcuma amada Rhizome 4 , 15
Indigofera tinctoria Leaf 1
Lantana camara L Leaf and Flower 3
Leea indica Leaf 2
Leucas aspera Leaf 2
Mangifera indica Fruit Pulp 6
Rosa damascena Petal 1 , 6 , 12

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
104326646ABI ChemSource URLSource DetailAC1L1XS9Source Record URL
87574022TCI (Tokyo Chemical Industry)Source URLSource DetailO0003Source Record URL
87575814TCI (Tokyo Chemical Industry)Source URLSource DetailS0290Source Record URL
143435198TimTecSource URLSource DetailSBB061159Source Record URL
143801850TimTecSource URLSource DetailST51047213Source Record URL
163782743Nanjing KaimuboSource URLSource DetailKB-79522Source Record URL
318514705CambridgeChemSource URLSource DetailT68358Source Record URL
321940295AcadechemSource URLSource DetailACDS-073965Source Record URL
204363024TractusSource URLSource DetailRTR-020597Source Record URL
204938584TractusSource URLSource DetailTR-020597Source Record URL
252270705TractusSource URLSource DetailTRA0008902Source Record URL
346442914King ScientificSource URLSource DetailKS-000010TWSource Record URL
163805716King ScientificSource URLSource DetailKSC273C7BSource Record URL
125332080ISpharmSource URLSource DetailI14-19275Source Record URL
56370341MP BiomedicalsSource URLSource Detail217016Source Record URL
24867966Sigma-AldrichSource URLSource Detail442697_SUPELCOSource Record URL
329765801Sigma-AldrichSource URLSource Detail74691_SIALSource Record URL
329765809Sigma-AldrichSource URLSource Detail74710_SIALSource Record URL
24898037Sigma-AldrichSource URLSource DetailO652_ALDRICHSource Record URL
329828896Sigma-AldrichSource URLSource DetailV003387_VETECSource Record URL
347729502Yuhao ChemicalSource URLSource DetailLQ1079Source Record URL
316439441abcr GmbHSource URLSource DetailAB204392Source Record URL
316439586abcr GmbHSource URLSource DetailAB204571Source Record URL
316441253abcr GmbHSource URLSource DetailAB207207Source Record URL
318169661labseekerSource URLSource DetailSC-81162Source Record URL
162550376ChemTikSource URLSource DetailCTK1H3170Source Record URL
355069325MuseChemSource URLSource DetailM133190Source Record URL
355188284MuseChemSource URLSource DetailR069538Source Record URL
126675716ChemMolSource URLSource Detail49414365Source Record URL
241101588ChemMolSource URLSource Detail99110692Source Record URL
263563348ZINCSource URLSource DetailZINC59592152Source Record URL
354303151iChemical Technology USA IncSource URLSource DetailEBD3059653Source Record URL
340510045LGC StandardsSource URLSource DetailDRE-C15710100Source Record URL
3134111ChemExper Chemical DirectorySource URLSource Detailjdq@@@DiUUUUVjjjjj`@@Source Record URL
3607826471717 CheMall CorporationSource URLSource DetailBG07595314Source Record URL
3607870041717 CheMall CorporationSource URLSource DetailBG07599671Source Record URL
346693469LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00193738Source Record URL
254780682Boc SciencesSource URLSource Detail593-45-3Source Record URL
162266862AchemicaSource URLSource DetailACMC-1ASVKSource Record URL
313049390MolepediaSource URLSource DetailM10015141PSource Record URL
342433218Wubei-BiochemSource URLSource DetailWB017738SUSource Record URL
310278240Glentham Life Sciences Ltd.Source URLSource DetailGL2892Source Record URL
90429763MolPortSource URLSource DetailMolPort-002-485-390Source Record URL
152042483AKos Consulting & SolutionsSource URLSource DetailAKOS015903064Source Record URL
336303959Angene ChemicalSource URLSource DetailAGN-PC-0WANOTSource Record URL
57327062NovoSeekSource URLSource Detail11635Source Record URL
252496213AK Scientific, Inc. (AKSCI)Source URLSource Detail6494AFSource Record URL
223675315AN PharmaTechSource URLSource DetailAN-21552Source Record URL
347897907Finetech Industry LimitedSource URLSource DetailFT-0699867Source Record URL
253217574MculeSource URLSource DetailMCULE-2392852814Source Record URL
349146919Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0665065Source Record URL
329734499VladaChemSource URLSource DetailVL143631Source Record URL
160809617AnwardSource URLSource DetailANW-42117Source Record URL
162096026Chembase.cnSource URLSource Detail110925Source Record URL