[(E)-hexadec-1-enyl] acetate

C18H34O2 — CID 5376351

IUPAC[(E)-hexadec-1-enyl] acetate
SMILESCCCCCCCCCCCCCC/C=C/OC(C)=O
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h16-17H,3-15H2,1-2H3/b17-16+
InChIKeyCEMVQLPAAAYDAK-WUKNDPDISA-N
MW282.47 g/mol
LogP6.15
Rot. Bonds14

About [(E)-hexadec-1-enyl] acetate

[(E)-hexadec-1-enyl] acetate (PubChem CID 5376351) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is [(E)-hexadec-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-hexadec-1-enyl] acetate
PubChem CID5376351
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name[(E)-hexadec-1-enyl] acetate
SMILESCCCCCCCCCCCCCC/C=C/OC(C)=O
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h16-17H,3-15H2,1-2H3/b17-16+
InChIKeyCEMVQLPAAAYDAK-WUKNDPDISA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895
trideca-1,4,7-trienyl acetate
CID 151112026
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728
dec-1-enyl propanoate
CID 54106013
octadec-1-enyl icos-2-enoate
CID 53437848
octadec-1-enyl tetradecanoate
CID 71417711
undec-1-enyl pentanoate
CID 150139235
docos-1-enyl tetradecanoate
CID 141143815

Frequently Asked Questions

What is the IUPAC name of [(E)-hexadec-1-enyl] acetate?
The IUPAC name of [(E)-hexadec-1-enyl] acetate (CID 5376351) is [(E)-hexadec-1-enyl] acetate.
What is the SMILES notation for [(E)-hexadec-1-enyl] acetate?
The canonical SMILES for [(E)-hexadec-1-enyl] acetate is CCCCCCCCCCCCCC/C=C/OC(C)=O.
What is the InChIKey of [(E)-hexadec-1-enyl] acetate?
The InChIKey is CEMVQLPAAAYDAK-WUKNDPDISA-N. The full InChI is InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h16-17H,3-15H2,1-2H3/b17-16+.
What are the key properties of [(E)-hexadec-1-enyl] acetate?
[(E)-hexadec-1-enyl] acetate has a molecular weight of 282.47 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hexadec-1-enyl] acetate is sourced from PubChem (CID 5376351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).