butyl (Z)-2-oxooctadec-9-enoate

C22H40O3 — CID 140516605

IUPACbutyl (Z)-2-oxooctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(=O)C(=O)OCCCC
InChIInChI=1S/C22H40O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22(24)25-20-6-4-2/h12-13H,3-11,14-20H2,1-2H3/b13-12-
InChIKeyXKRAXHRTLOTDJY-SEYXRHQNSA-N
MW352.56 g/mol
LogP6.55
Rot. Bonds18

About butyl (Z)-2-oxooctadec-9-enoate

butyl (Z)-2-oxooctadec-9-enoate (PubChem CID 140516605) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is butyl (Z)-2-oxooctadec-9-enoate.

Molecular Properties

Compound Namebutyl (Z)-2-oxooctadec-9-enoate
PubChem CID140516605
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Namebutyl (Z)-2-oxooctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(=O)C(=O)OCCCC
InChIInChI=1S/C22H40O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22(24)25-20-6-4-2/h12-13H,3-11,14-20H2,1-2H3/b13-12-
InChIKeyXKRAXHRTLOTDJY-SEYXRHQNSA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl (Z)-2-oxooctadec-9-enoate 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 butyl (Z)-2-oxooctadec-9-enoate?
The IUPAC name of butyl (Z)-2-oxooctadec-9-enoate (CID 140516605) is butyl (Z)-2-oxooctadec-9-enoate.
What is the SMILES notation for butyl (Z)-2-oxooctadec-9-enoate?
The canonical SMILES for butyl (Z)-2-oxooctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(=O)C(=O)OCCCC.
What is the InChIKey of butyl (Z)-2-oxooctadec-9-enoate?
The InChIKey is XKRAXHRTLOTDJY-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22(24)25-20-6-4-2/h12-13H,3-11,14-20H2,1-2H3/b13-12-.
What are the key properties of butyl (Z)-2-oxooctadec-9-enoate?
butyl (Z)-2-oxooctadec-9-enoate has a molecular weight of 352.56 g/mol, XLogP of 6.55, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2-oxooctadec-9-enoate is sourced from PubChem (CID 140516605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).