[(E)-octadec-9-enyl] butanoate

C22H42O2 — CID 13236802

IUPAC[(E)-octadec-9-enyl] butanoate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)CCC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h11-12H,3-10,13-21H2,1-2H3/b12-11+
InChIKeyYQHBNUFJOBHARW-VAWYXSNFSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds18

About [(E)-octadec-9-enyl] butanoate

[(E)-octadec-9-enyl] butanoate (PubChem CID 13236802) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] butanoate.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] butanoate
PubChem CID13236802
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name[(E)-octadec-9-enyl] butanoate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)CCC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h11-12H,3-10,13-21H2,1-2H3/b12-11+
InChIKeyYQHBNUFJOBHARW-VAWYXSNFSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
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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Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] butanoate?
The IUPAC name of [(E)-octadec-9-enyl] butanoate (CID 13236802) is [(E)-octadec-9-enyl] butanoate.
What is the SMILES notation for [(E)-octadec-9-enyl] butanoate?
The canonical SMILES for [(E)-octadec-9-enyl] butanoate is CCCCCCCC/C=C/CCCCCCCCOC(=O)CCC.
What is the InChIKey of [(E)-octadec-9-enyl] butanoate?
The InChIKey is YQHBNUFJOBHARW-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h11-12H,3-10,13-21H2,1-2H3/b12-11+.
What are the key properties of [(E)-octadec-9-enyl] butanoate?
[(E)-octadec-9-enyl] butanoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-9-enyl] butanoate is sourced from PubChem (CID 13236802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).