[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate

C23H42O2 — CID 87130548

IUPAC[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
SMILESCCCCCCCCCC/C=C(\C)CCC/C(C)=C/COC(=O)CC
InChIInChI=1S/C23H42O2/c1-5-7-8-9-10-11-12-13-14-16-21(3)17-15-18-22(4)19-20-25-23(24)6-2/h16,19H,5-15,17-18,20H2,1-4H3/b21-16+,22-19+
InChIKeyTYDPSQPUZZPGLJ-CVEPNYRCSA-N
MW350.59 g/mol
LogP7.53
Rot. Bonds16

About [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate

[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate (PubChem CID 87130548) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate.

Molecular Properties

Compound Name[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
PubChem CID87130548
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
SMILESCCCCCCCCCC/C=C(\C)CCC/C(C)=C/COC(=O)CC
InChIInChI=1S/C23H42O2/c1-5-7-8-9-10-11-12-13-14-16-21(3)17-15-18-22(4)19-20-25-23(24)6-2/h16,19H,5-15,17-18,20H2,1-4H3/b21-16+,22-19+
InChIKeyTYDPSQPUZZPGLJ-CVEPNYRCSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylnon-2-enyl propanoate
CID 5066536
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
7-methylhenicos-7-ene
CID 173033031
(E)-9-methylnonadec-9-ene
CID 14783585
6-methyldocos-6-ene
CID 629460
(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709

Frequently Asked Questions

What is the IUPAC name of [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate?
The IUPAC name of [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate (CID 87130548) is [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate.
What is the SMILES notation for [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate?
The canonical SMILES for [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate is CCCCCCCCCC/C=C(\C)CCC/C(C)=C/COC(=O)CC.
What is the InChIKey of [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate?
The InChIKey is TYDPSQPUZZPGLJ-CVEPNYRCSA-N. The full InChI is InChI=1S/C23H42O2/c1-5-7-8-9-10-11-12-13-14-16-21(3)17-15-18-22(4)19-20-25-23(24)6-2/h16,19H,5-15,17-18,20H2,1-4H3/b21-16+,22-19+.
What are the key properties of [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate?
[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate has a molecular weight of 350.59 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate is sourced from PubChem (CID 87130548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).