ethyl 6-oxooctadeca-2,4-dienoate

C20H34O3 — CID 138756468

IUPACethyl 6-oxooctadeca-2,4-dienoate
SMILESCCCCCCCCCCCCC(=O)C=CC=CC(=O)OCC
InChIInChI=1S/C20H34O3/c1-3-5-6-7-8-9-10-11-12-13-16-19(21)17-14-15-18-20(22)23-4-2/h14-15,17-18H,3-13,16H2,1-2H3
InChIKeyVINZCLWSAVSQIG-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.54
Rot. Bonds15

About ethyl 6-oxooctadeca-2,4-dienoate

ethyl 6-oxooctadeca-2,4-dienoate (PubChem CID 138756468) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is ethyl 6-oxooctadeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl 6-oxooctadeca-2,4-dienoate
PubChem CID138756468
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Nameethyl 6-oxooctadeca-2,4-dienoate
SMILESCCCCCCCCCCCCC(=O)C=CC=CC(=O)OCC
InChIInChI=1S/C20H34O3/c1-3-5-6-7-8-9-10-11-12-13-16-19(21)17-14-15-18-20(22)23-4-2/h14-15,17-18H,3-13,16H2,1-2H3
InChIKeyVINZCLWSAVSQIG-UHFFFAOYSA-N
XLogP5.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.54
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 6-oxooctadeca-2,4-dienoate 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 6-oxooctadeca-2,4-dienoate?
The IUPAC name of ethyl 6-oxooctadeca-2,4-dienoate (CID 138756468) is ethyl 6-oxooctadeca-2,4-dienoate.
What is the SMILES notation for ethyl 6-oxooctadeca-2,4-dienoate?
The canonical SMILES for ethyl 6-oxooctadeca-2,4-dienoate is CCCCCCCCCCCCC(=O)C=CC=CC(=O)OCC.
What is the InChIKey of ethyl 6-oxooctadeca-2,4-dienoate?
The InChIKey is VINZCLWSAVSQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-3-5-6-7-8-9-10-11-12-13-16-19(21)17-14-15-18-20(22)23-4-2/h14-15,17-18H,3-13,16H2,1-2H3.
What are the key properties of ethyl 6-oxooctadeca-2,4-dienoate?
ethyl 6-oxooctadeca-2,4-dienoate has a molecular weight of 322.49 g/mol, XLogP of 5.54, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxooctadeca-2,4-dienoate is sourced from PubChem (CID 138756468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).