[(9Z,12E)-octadeca-9,12-dienyl] acetate

C20H36O2 — CID 124514536

IUPAC[(9Z,12E)-octadeca-9,12-dienyl] acetate
SMILESCCCCC/C=C/C/C=C\CCCCCCCCOC(C)=O
InChIInChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7+,11-10-
InChIKeyKFXARGMQYWECBV-LFOHPMNASA-N
MW308.51 g/mol
LogP6.36
Rot. Bonds15

About [(9Z,12E)-octadeca-9,12-dienyl] acetate

[(9Z,12E)-octadeca-9,12-dienyl] acetate (PubChem CID 124514536) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is [(9Z,12E)-octadeca-9,12-dienyl] acetate.

Molecular Properties

Compound Name[(9Z,12E)-octadeca-9,12-dienyl] acetate
PubChem CID124514536
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name[(9Z,12E)-octadeca-9,12-dienyl] acetate
SMILESCCCCC/C=C/C/C=C\CCCCCCCCOC(C)=O
InChIInChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7+,11-10-
InChIKeyKFXARGMQYWECBV-LFOHPMNASA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.36
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

[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
octadec-8-enyl acetate
CID 538134
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-tridec-8-enyl] acetate
CID 10014538
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
[(Z)-dec-5-enyl] acetate
CID 5363513
heptadeca-9,11-dienyl acetate
CID 168861599
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571

Frequently Asked Questions

What is the IUPAC name of [(9Z,12E)-octadeca-9,12-dienyl] acetate?
The IUPAC name of [(9Z,12E)-octadeca-9,12-dienyl] acetate (CID 124514536) is [(9Z,12E)-octadeca-9,12-dienyl] acetate.
What is the SMILES notation for [(9Z,12E)-octadeca-9,12-dienyl] acetate?
The canonical SMILES for [(9Z,12E)-octadeca-9,12-dienyl] acetate is CCCCC/C=C/C/C=C\CCCCCCCCOC(C)=O.
What is the InChIKey of [(9Z,12E)-octadeca-9,12-dienyl] acetate?
The InChIKey is KFXARGMQYWECBV-LFOHPMNASA-N. The full InChI is InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7+,11-10-.
What are the key properties of [(9Z,12E)-octadeca-9,12-dienyl] acetate?
[(9Z,12E)-octadeca-9,12-dienyl] acetate has a molecular weight of 308.51 g/mol, XLogP of 6.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12E)-octadeca-9,12-dienyl] acetate is sourced from PubChem (CID 124514536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).