[(E)-hexadec-11-en-7-ynyl] acetate

C18H30O2 — CID 6437042

IUPAC[(E)-hexadec-11-en-7-ynyl] acetate
SMILESCCCC/C=C/CCC#CCCCCCCOC(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/h6-7H,3-5,8-9,12-17H2,1-2H3/b7-6+
InChIKeyAPXMIZDFQAAIJF-VOTSOKGWSA-N
MW278.44 g/mol
LogP5.03
Rot. Bonds11

About [(E)-hexadec-11-en-7-ynyl] acetate

[(E)-hexadec-11-en-7-ynyl] acetate (PubChem CID 6437042) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(E)-hexadec-11-en-7-ynyl] acetate.

Molecular Properties

Compound Name[(E)-hexadec-11-en-7-ynyl] acetate
PubChem CID6437042
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(E)-hexadec-11-en-7-ynyl] acetate
SMILESCCCC/C=C/CCC#CCCCCCCOC(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/h6-7H,3-5,8-9,12-17H2,1-2H3/b7-6+
InChIKeyAPXMIZDFQAAIJF-VOTSOKGWSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E)-hexadec-11-en-7-ynyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-hexadec-11-en-7-ynyl] acetate?
The IUPAC name of [(E)-hexadec-11-en-7-ynyl] acetate (CID 6437042) is [(E)-hexadec-11-en-7-ynyl] acetate.
What is the SMILES notation for [(E)-hexadec-11-en-7-ynyl] acetate?
The canonical SMILES for [(E)-hexadec-11-en-7-ynyl] acetate is CCCC/C=C/CCC#CCCCCCCOC(C)=O.
What is the InChIKey of [(E)-hexadec-11-en-7-ynyl] acetate?
The InChIKey is APXMIZDFQAAIJF-VOTSOKGWSA-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/h6-7H,3-5,8-9,12-17H2,1-2H3/b7-6+.
What are the key properties of [(E)-hexadec-11-en-7-ynyl] acetate?
[(E)-hexadec-11-en-7-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 [(E)-hexadec-11-en-7-ynyl] acetate is sourced from PubChem (CID 6437042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).