3,7-dimethyloctadeca-1,3,6-triene

C20H36 — CID 174988182

IUPAC3,7-dimethyloctadeca-1,3,6-triene
SMILESC=CC(C)=CCC=C(C)CCCCCCCCCCC
InChIInChI=1S/C20H36/c1-5-7-8-9-10-11-12-13-14-16-20(4)18-15-17-19(3)6-2/h6,17-18H,2,5,7-16H2,1,3-4H3
InChIKeyVFFURSNVNFOSBT-UHFFFAOYSA-N
MW276.51 g/mol
LogP7.38
Rot. Bonds13

About 3,7-dimethyloctadeca-1,3,6-triene

3,7-dimethyloctadeca-1,3,6-triene (PubChem CID 174988182) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is 3,7-dimethyloctadeca-1,3,6-triene.

Molecular Properties

Compound Name3,7-dimethyloctadeca-1,3,6-triene
PubChem CID174988182
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Name3,7-dimethyloctadeca-1,3,6-triene
SMILESC=CC(C)=CCC=C(C)CCCCCCCCCCC
InChIInChI=1S/C20H36/c1-5-7-8-9-10-11-12-13-14-16-20(4)18-15-17-19(3)6-2/h6,17-18H,2,5,7-16H2,1,3-4H3
InChIKeyVFFURSNVNFOSBT-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 57.38
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-methylundeca-1,4-diene
CID 11126649
(3Z)-3-methyldodeca-1,3-diene
CID 13382661
4-methylheptadec-3-ene
CID 59169426
[(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium
CID 164597882
6-methyldocos-6-ene
CID 629460
(E)-9-methylnonadec-9-ene
CID 14783585
(3E)-3-methylnona-1,3-diene
CID 13382655
7-methylhenicos-7-ene
CID 173033031
(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
7-methyldodeca-3,6-diene
CID 140972090
(E)-6-methylpentadec-5-ene;(E)-6-methylpentadec-6-ene
CID 54602757

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctadeca-1,3,6-triene?
The IUPAC name of 3,7-dimethyloctadeca-1,3,6-triene (CID 174988182) is 3,7-dimethyloctadeca-1,3,6-triene.
What is the SMILES notation for 3,7-dimethyloctadeca-1,3,6-triene?
The canonical SMILES for 3,7-dimethyloctadeca-1,3,6-triene is C=CC(C)=CCC=C(C)CCCCCCCCCCC.
What is the InChIKey of 3,7-dimethyloctadeca-1,3,6-triene?
The InChIKey is VFFURSNVNFOSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36/c1-5-7-8-9-10-11-12-13-14-16-20(4)18-15-17-19(3)6-2/h6,17-18H,2,5,7-16H2,1,3-4H3.
What are the key properties of 3,7-dimethyloctadeca-1,3,6-triene?
3,7-dimethyloctadeca-1,3,6-triene has a molecular weight of 276.51 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctadeca-1,3,6-triene is sourced from PubChem (CID 174988182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).