[(Z)-octadec-9-enyl] 3-methylbutanoate

C23H44O2 — CID 6437025

IUPAC[(Z)-octadec-9-enyl] 3-methylbutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)C
InChIInChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyLOCNAPVACGRDIV-QXMHVHEDSA-N
MW352.60 g/mol
LogP7.61
Rot. Bonds18

About [(Z)-octadec-9-enyl] 3-methylbutanoate

[(Z)-octadec-9-enyl] 3-methylbutanoate (PubChem CID 6437025) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 3-methylbutanoate
PubChem CID6437025
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name[(Z)-octadec-9-enyl] 3-methylbutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)C
InChIInChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyLOCNAPVACGRDIV-QXMHVHEDSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.61
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'}

Analyze [(Z)-octadec-9-enyl] 3-methylbutanoate 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 [(Z)-octadec-9-enyl] 3-methylbutanoate?
The IUPAC name of [(Z)-octadec-9-enyl] 3-methylbutanoate (CID 6437025) is [(Z)-octadec-9-enyl] 3-methylbutanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 3-methylbutanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 3-methylbutanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)C.
What is the InChIKey of [(Z)-octadec-9-enyl] 3-methylbutanoate?
The InChIKey is LOCNAPVACGRDIV-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-.
What are the key properties of [(Z)-octadec-9-enyl] 3-methylbutanoate?
[(Z)-octadec-9-enyl] 3-methylbutanoate has a molecular weight of 352.60 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 3-methylbutanoate is sourced from PubChem (CID 6437025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).