[(Z)-hexadec-13-en-11-ynyl] acetate

C18H30O2 — CID 13072122

IUPAC[(Z)-hexadec-13-en-11-ynyl] acetate
SMILESCC/C=C\C#CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3/b5-4-
InChIKeyJMXCLEFVXYXEQH-PLNGDYQASA-N
MW278.44 g/mol
LogP5.03
Rot. Bonds11

About [(Z)-hexadec-13-en-11-ynyl] acetate

[(Z)-hexadec-13-en-11-ynyl] acetate (PubChem CID 13072122) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(Z)-hexadec-13-en-11-ynyl] acetate.

Molecular Properties

Compound Name[(Z)-hexadec-13-en-11-ynyl] acetate
PubChem CID13072122
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(Z)-hexadec-13-en-11-ynyl] acetate
SMILESCC/C=C\C#CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3/b5-4-
InChIKeyJMXCLEFVXYXEQH-PLNGDYQASA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-hexadec-13-en-11-ynyl] acetate?
The IUPAC name of [(Z)-hexadec-13-en-11-ynyl] acetate (CID 13072122) is [(Z)-hexadec-13-en-11-ynyl] acetate.
What is the SMILES notation for [(Z)-hexadec-13-en-11-ynyl] acetate?
The canonical SMILES for [(Z)-hexadec-13-en-11-ynyl] acetate is CC/C=C\C#CCCCCCCCCCCOC(C)=O.
What is the InChIKey of [(Z)-hexadec-13-en-11-ynyl] acetate?
The InChIKey is JMXCLEFVXYXEQH-PLNGDYQASA-N. The full InChI is InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3/b5-4-.
What are the key properties of [(Z)-hexadec-13-en-11-ynyl] acetate?
[(Z)-hexadec-13-en-11-ynyl] acetate has a molecular weight of 278.44 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hexadec-13-en-11-ynyl] acetate is sourced from PubChem (CID 13072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).