butyl (Z)-octadec-9-enoate

C22H42O2 — CID 5354342

IUPACbutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
InChIKeyWIBFFTLQMKKBLZ-SEYXRHQNSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds18

About butyl (Z)-octadec-9-enoate

butyl (Z)-octadec-9-enoate (PubChem CID 5354342) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is butyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namebutyl (Z)-octadec-9-enoate
PubChem CID5354342
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namebutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
InChIKeyWIBFFTLQMKKBLZ-SEYXRHQNSA-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 butyl (Z)-octadec-9-enoate?
The IUPAC name of butyl (Z)-octadec-9-enoate (CID 5354342) is butyl (Z)-octadec-9-enoate.
What is the SMILES notation for butyl (Z)-octadec-9-enoate?
The canonical SMILES for butyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl (Z)-octadec-9-enoate?
The InChIKey is WIBFFTLQMKKBLZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-.
What are the key properties of butyl (Z)-octadec-9-enoate?
butyl (Z)-octadec-9-enoate 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 butyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5354342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).