3,7,8-trimethyloctadec-2-ene

C21H42 — CID 141187025

IUPAC3,7,8-trimethyloctadec-2-ene
SMILESCC=C(C)CCCC(C)C(C)CCCCCCCCCC
InChIInChI=1S/C21H42/c1-6-8-9-10-11-12-13-14-17-20(4)21(5)18-15-16-19(3)7-2/h7,20-21H,6,8-18H2,1-5H3
InChIKeyKTACBKJSKHQDDC-UHFFFAOYSA-N
MW294.57 g/mol
LogP7.93
Rot. Bonds14

About 3,7,8-trimethyloctadec-2-ene

3,7,8-trimethyloctadec-2-ene (PubChem CID 141187025) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 3,7,8-trimethyloctadec-2-ene.

Molecular Properties

Compound Name3,7,8-trimethyloctadec-2-ene
PubChem CID141187025
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name3,7,8-trimethyloctadec-2-ene
SMILESCC=C(C)CCCC(C)C(C)CCCCCCCCCC
InChIInChI=1S/C21H42/c1-6-8-9-10-11-12-13-14-17-20(4)21(5)18-15-16-19(3)7-2/h7,20-21H,6,8-18H2,1-5H3
InChIKeyKTACBKJSKHQDDC-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.57
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,7,8-trimethyloctadec-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7,8-trimethylhenicos-2-ene
CID 141187022
(E)-3-methylnonadec-2-ene
CID 23160392
3-methyldec-2-ene
CID 550799
(E)-3-methyltridec-2-ene
CID 22000795
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
8,9-dimethylhexacosane
CID 160651612
2,10,11-trimethylicos-1-ene
CID 123857380
4,5-dimethylnonadecane
CID 123321090
5,6,14,15-tetramethylnonadecane
CID 123473711

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trimethyloctadec-2-ene?
The IUPAC name of 3,7,8-trimethyloctadec-2-ene (CID 141187025) is 3,7,8-trimethyloctadec-2-ene.
What is the SMILES notation for 3,7,8-trimethyloctadec-2-ene?
The canonical SMILES for 3,7,8-trimethyloctadec-2-ene is CC=C(C)CCCC(C)C(C)CCCCCCCCCC.
What is the InChIKey of 3,7,8-trimethyloctadec-2-ene?
The InChIKey is KTACBKJSKHQDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-6-8-9-10-11-12-13-14-17-20(4)21(5)18-15-16-19(3)7-2/h7,20-21H,6,8-18H2,1-5H3.
What are the key properties of 3,7,8-trimethyloctadec-2-ene?
3,7,8-trimethyloctadec-2-ene has a molecular weight of 294.57 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trimethyloctadec-2-ene is sourced from PubChem (CID 141187025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).