octadec-8-enyl acetate

C20H38O2 — CID 538134

IUPACoctadec-8-enyl acetate
SMILESCCCCCCCCCC=CCCCCCCCOC(C)=O
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h11-12H,3-10,13-19H2,1-2H3
InChIKeyVVXFHXJUFYJYBT-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About octadec-8-enyl acetate

octadec-8-enyl acetate (PubChem CID 538134) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is octadec-8-enyl acetate.

Molecular Properties

Compound Nameoctadec-8-enyl acetate
PubChem CID538134
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameoctadec-8-enyl acetate
SMILESCCCCCCCCCC=CCCCCCCCOC(C)=O
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h11-12H,3-10,13-19H2,1-2H3
InChIKeyVVXFHXJUFYJYBT-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.59
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

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
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
[(Z)-dec-5-enyl] acetate
CID 5363513
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
heptadeca-9,11-dienyl acetate
CID 168861599
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116

Frequently Asked Questions

What is the IUPAC name of octadec-8-enyl acetate?
The IUPAC name of octadec-8-enyl acetate (CID 538134) is octadec-8-enyl acetate.
What is the SMILES notation for octadec-8-enyl acetate?
The canonical SMILES for octadec-8-enyl acetate is CCCCCCCCCC=CCCCCCCCOC(C)=O.
What is the InChIKey of octadec-8-enyl acetate?
The InChIKey is VVXFHXJUFYJYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h11-12H,3-10,13-19H2,1-2H3.
What are the key properties of octadec-8-enyl acetate?
octadec-8-enyl acetate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-8-enyl acetate is sourced from PubChem (CID 538134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).