ethyl 8-oxooctadec-9-enoate

C20H36O3 — CID 85394478

IUPACethyl 8-oxooctadec-9-enoate
SMILESCCCCCCCCC=CC(=O)CCCCCCC(=O)OCC
InChIInChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3
InChIKeyKQGOGACAZUWACN-UHFFFAOYSA-N
MW324.50 g/mol
LogP5.77
Rot. Bonds16

About ethyl 8-oxooctadec-9-enoate

ethyl 8-oxooctadec-9-enoate (PubChem CID 85394478) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is ethyl 8-oxooctadec-9-enoate.

Molecular Properties

Compound Nameethyl 8-oxooctadec-9-enoate
PubChem CID85394478
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Nameethyl 8-oxooctadec-9-enoate
SMILESCCCCCCCCC=CC(=O)CCCCCCC(=O)OCC
InChIInChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3
InChIKeyKQGOGACAZUWACN-UHFFFAOYSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 8-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 ethyl 8-oxooctadec-9-enoate?
The IUPAC name of ethyl 8-oxooctadec-9-enoate (CID 85394478) is ethyl 8-oxooctadec-9-enoate.
What is the SMILES notation for ethyl 8-oxooctadec-9-enoate?
The canonical SMILES for ethyl 8-oxooctadec-9-enoate is CCCCCCCCC=CC(=O)CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 8-oxooctadec-9-enoate?
The InChIKey is KQGOGACAZUWACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3.
What are the key properties of ethyl 8-oxooctadec-9-enoate?
ethyl 8-oxooctadec-9-enoate has a molecular weight of 324.50 g/mol, XLogP of 5.77, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxooctadec-9-enoate is sourced from PubChem (CID 85394478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).