[(6E,11Z)-hexadeca-6,11-dienyl] acetate

C18H32O2 — CID 6440740

IUPAC[(6E,11Z)-hexadeca-6,11-dienyl] acetate
SMILESCCCC/C=C\CCC/C=C/CCCCCOC(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/h6-7,11-12H,3-5,8-10,13-17H2,1-2H3/b7-6-,12-11+
InChIKeyYABSIULMMGXUKC-BIXBEFAMSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds13

About [(6E,11Z)-hexadeca-6,11-dienyl] acetate

[(6E,11Z)-hexadeca-6,11-dienyl] acetate (PubChem CID 6440740) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(6E,11Z)-hexadeca-6,11-dienyl] acetate.

Molecular Properties

Compound Name[(6E,11Z)-hexadeca-6,11-dienyl] acetate
PubChem CID6440740
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(6E,11Z)-hexadeca-6,11-dienyl] acetate
SMILESCCCC/C=C\CCC/C=C/CCCCCOC(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/h6-7,11-12H,3-5,8-10,13-17H2,1-2H3/b7-6-,12-11+
InChIKeyYABSIULMMGXUKC-BIXBEFAMSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E,11Z)-hexadeca-6,11-dienyl] acetate?
The IUPAC name of [(6E,11Z)-hexadeca-6,11-dienyl] acetate (CID 6440740) is [(6E,11Z)-hexadeca-6,11-dienyl] acetate.
What is the SMILES notation for [(6E,11Z)-hexadeca-6,11-dienyl] acetate?
The canonical SMILES for [(6E,11Z)-hexadeca-6,11-dienyl] acetate is CCCC/C=C\CCC/C=C/CCCCCOC(C)=O.
What is the InChIKey of [(6E,11Z)-hexadeca-6,11-dienyl] acetate?
The InChIKey is YABSIULMMGXUKC-BIXBEFAMSA-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/h6-7,11-12H,3-5,8-10,13-17H2,1-2H3/b7-6-,12-11+.
What are the key properties of [(6E,11Z)-hexadeca-6,11-dienyl] acetate?
[(6E,11Z)-hexadeca-6,11-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 [(6E,11Z)-hexadeca-6,11-dienyl] acetate is sourced from PubChem (CID 6440740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).