[(E)-heptadec-13-en-2-yl] acetate

C19H36O2 — CID 87814650

IUPAC[(E)-heptadec-13-en-2-yl] acetate
SMILESCCC/C=C/CCCCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-19(3)20/h6-7,18H,4-5,8-17H2,1-3H3/b7-6+
InChIKeyGYVYXNXYXBDEGA-VOTSOKGWSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds14

About [(E)-heptadec-13-en-2-yl] acetate

[(E)-heptadec-13-en-2-yl] acetate (PubChem CID 87814650) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is [(E)-heptadec-13-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-heptadec-13-en-2-yl] acetate
PubChem CID87814650
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name[(E)-heptadec-13-en-2-yl] acetate
SMILESCCC/C=C/CCCCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-19(3)20/h6-7,18H,4-5,8-17H2,1-3H3/b7-6+
InChIKeyGYVYXNXYXBDEGA-VOTSOKGWSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
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

Ethyl Oleate
CID 5363269
11-Tetradecenyl acetate, (11E)-
CID 5367650
Butyl Oleate
CID 5354342
11-Tetradecenyl acetate, (11Z)-
CID 5367692
Ethyl linolenate
CID 5367460
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633
Prodlure
CID 6441057
Cetyl Oleate
CID 5377655
4-Tridecen-1-yl acetate, (4E)-
CID 5365748
Methyl acetyl ricinoleate
CID 5354176
Ethyl Linoleate
CID 5282184

Frequently Asked Questions

What is the IUPAC name of [(E)-heptadec-13-en-2-yl] acetate?
The IUPAC name of [(E)-heptadec-13-en-2-yl] acetate (CID 87814650) is [(E)-heptadec-13-en-2-yl] acetate.
What is the SMILES notation for [(E)-heptadec-13-en-2-yl] acetate?
The canonical SMILES for [(E)-heptadec-13-en-2-yl] acetate is CCC/C=C/CCCCCCCCCCC(C)OC(C)=O.
What is the InChIKey of [(E)-heptadec-13-en-2-yl] acetate?
The InChIKey is GYVYXNXYXBDEGA-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-19(3)20/h6-7,18H,4-5,8-17H2,1-3H3/b7-6+.
What are the key properties of [(E)-heptadec-13-en-2-yl] acetate?
[(E)-heptadec-13-en-2-yl] acetate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-heptadec-13-en-2-yl] acetate is sourced from PubChem (CID 87814650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).