[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate

C23H40O2 — CID 5352773

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate
SMILESCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H40O2/c1-6-7-8-9-10-17-23(24)25-19-18-22(5)16-12-15-21(4)14-11-13-20(2)3/h13,15,18H,6-12,14,16-17,19H2,1-5H3/b21-15+,22-18+
InChIKeyHHSVAJNBWYMLPB-QMEDZHDISA-N
MW348.57 g/mol
LogP7.31
Rot. Bonds14

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate (PubChem CID 5352773) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate
PubChem CID5352773
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate
SMILESCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H40O2/c1-6-7-8-9-10-17-23(24)25-19-18-22(5)16-12-15-21(4)14-11-13-20(2)3/h13,15,18H,6-12,14,16-17,19H2,1-5H3/b21-15+,22-18+
InChIKeyHHSVAJNBWYMLPB-QMEDZHDISA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.31
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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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate (CID 5352773) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate is CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate?
The InChIKey is HHSVAJNBWYMLPB-QMEDZHDISA-N. The full InChI is InChI=1S/C23H40O2/c1-6-7-8-9-10-17-23(24)25-19-18-22(5)16-12-15-21(4)14-11-13-20(2)3/h13,15,18H,6-12,14,16-17,19H2,1-5H3/b21-15+,22-18+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate has a molecular weight of 348.57 g/mol, XLogP of 7.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] octanoate is sourced from PubChem (CID 5352773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).