[(Z)-octadec-13-enyl] acetate

C20H38O2 — CID 5363293

IUPAC[(Z)-octadec-13-enyl] acetate
SMILESCCCC/C=C\CCCCCCCCCCCCOC(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/h6-7H,3-5,8-19H2,1-2H3/b7-6-
InChIKeyPPNRRQMJESAXGJ-SREVYHEPSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About [(Z)-octadec-13-enyl] acetate

[(Z)-octadec-13-enyl] acetate (PubChem CID 5363293) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is [(Z)-octadec-13-enyl] acetate.

Molecular Properties

Compound Name[(Z)-octadec-13-enyl] acetate
PubChem CID5363293
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name[(Z)-octadec-13-enyl] acetate
SMILESCCCC/C=C\CCCCCCCCCCCCOC(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/h6-7H,3-5,8-19H2,1-2H3/b7-6-
InChIKeyPPNRRQMJESAXGJ-SREVYHEPSA-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

[(Z)-tridec-8-enyl] acetate
CID 10014538
[(Z)-dec-5-enyl] acetate
CID 5363513
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
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate
CID 162095329
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
[(4E,9E)-tetradeca-4,9-dienyl] acetate
CID 87225023
[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
CID 157118571

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-13-enyl] acetate?
The IUPAC name of [(Z)-octadec-13-enyl] acetate (CID 5363293) is [(Z)-octadec-13-enyl] acetate.
What is the SMILES notation for [(Z)-octadec-13-enyl] acetate?
The canonical SMILES for [(Z)-octadec-13-enyl] acetate is CCCC/C=C\CCCCCCCCCCCCOC(C)=O.
What is the InChIKey of [(Z)-octadec-13-enyl] acetate?
The InChIKey is PPNRRQMJESAXGJ-SREVYHEPSA-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/h6-7H,3-5,8-19H2,1-2H3/b7-6-.
What are the key properties of [(Z)-octadec-13-enyl] acetate?
[(Z)-octadec-13-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 [(Z)-octadec-13-enyl] acetate is sourced from PubChem (CID 5363293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).