[(11E,13E)-hexadeca-11,13-dienyl] acetate

C18H32O2 — CID 14185805

IUPAC[(11E,13E)-hexadeca-11,13-dienyl] acetate
SMILESCC/C=C/C=C/CCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-7H,3,8-17H2,1-2H3/b5-4+,7-6+
InChIKeyJDEZPVDDXSKIMP-YTXTXJHMSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds13

About [(11E,13E)-hexadeca-11,13-dienyl] acetate

[(11E,13E)-hexadeca-11,13-dienyl] acetate (PubChem CID 14185805) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(11E,13E)-hexadeca-11,13-dienyl] acetate.

Molecular Properties

Compound Name[(11E,13E)-hexadeca-11,13-dienyl] acetate
PubChem CID14185805
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(11E,13E)-hexadeca-11,13-dienyl] acetate
SMILESCC/C=C/C=C/CCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-7H,3,8-17H2,1-2H3/b5-4+,7-6+
InChIKeyJDEZPVDDXSKIMP-YTXTXJHMSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(11E,13E)-hexadeca-11,13-dienyl] acetate?
The IUPAC name of [(11E,13E)-hexadeca-11,13-dienyl] acetate (CID 14185805) is [(11E,13E)-hexadeca-11,13-dienyl] acetate.
What is the SMILES notation for [(11E,13E)-hexadeca-11,13-dienyl] acetate?
The canonical SMILES for [(11E,13E)-hexadeca-11,13-dienyl] acetate is CC/C=C/C=C/CCCCCCCCCCOC(C)=O.
What is the InChIKey of [(11E,13E)-hexadeca-11,13-dienyl] acetate?
The InChIKey is JDEZPVDDXSKIMP-YTXTXJHMSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-7H,3,8-17H2,1-2H3/b5-4+,7-6+.
What are the key properties of [(11E,13E)-hexadeca-11,13-dienyl] acetate?
[(11E,13E)-hexadeca-11,13-dienyl] acetate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(11E,13E)-hexadeca-11,13-dienyl] acetate is sourced from PubChem (CID 14185805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).