[(Z)-octadec-9-enyl] 2-methylbutanoate

C23H44O2 — CID 56936023

IUPAC[(Z)-octadec-9-enyl] 2-methylbutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2/h12-13,22H,4-11,14-21H2,1-3H3/b13-12-
InChIKeyVQGFLDJIMXABEX-SEYXRHQNSA-N
MW352.60 g/mol
LogP7.61
Rot. Bonds18

About [(Z)-octadec-9-enyl] 2-methylbutanoate

[(Z)-octadec-9-enyl] 2-methylbutanoate (PubChem CID 56936023) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2-methylbutanoate
PubChem CID56936023
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name[(Z)-octadec-9-enyl] 2-methylbutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2/h12-13,22H,4-11,14-21H2,1-3H3/b13-12-
InChIKeyVQGFLDJIMXABEX-SEYXRHQNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2-methylbutanoate?
The IUPAC name of [(Z)-octadec-9-enyl] 2-methylbutanoate (CID 56936023) is [(Z)-octadec-9-enyl] 2-methylbutanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2-methylbutanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2-methylbutanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of [(Z)-octadec-9-enyl] 2-methylbutanoate?
The InChIKey is VQGFLDJIMXABEX-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2/h12-13,22H,4-11,14-21H2,1-3H3/b13-12-.
What are the key properties of [(Z)-octadec-9-enyl] 2-methylbutanoate?
[(Z)-octadec-9-enyl] 2-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] 2-methylbutanoate is sourced from PubChem (CID 56936023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).