ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate

C38H68O4 — CID 54563844

IUPACethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(CCCCCC=O)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C38H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-28-33-37(40)36(32-27-24-25-30-35-39)31-26-21-18-16-17-20-23-29-34-38(41)42-4-2/h8-9,11-12,35-36H,3-7,10,13-34H2,1-2H3
InChIKeyZSLPXVJZJPGSDQ-UHFFFAOYSA-N
MW588.96 g/mol
LogP11.60
Rot. Bonds33

About ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate

ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate (PubChem CID 54563844) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate.

Molecular Properties

Compound Nameethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate
PubChem CID54563844
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Nameethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(CCCCCC=O)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C38H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-28-33-37(40)36(32-27-24-25-30-35-39)31-26-21-18-16-17-20-23-29-34-38(41)42-4-2/h8-9,11-12,35-36H,3-7,10,13-34H2,1-2H3
InChIKeyZSLPXVJZJPGSDQ-UHFFFAOYSA-N
XLogP11.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxo-5-trideca-4,7-dienylhenicosanal
CID 57280936
methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
CID 54026694
8-oxo-7-undeca-2,5-dienylpentacosanal
CID 57215682
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl (Z)-icos-9-enoate
CID 72941815
2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid
CID 91071240
ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
CID 158913517
2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate
CID 142680840
2-(4-ethoxy-4-oxobutyl)pentadec-6-enoic acid
CID 90870359
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392

Frequently Asked Questions

What is the IUPAC name of ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate?
The IUPAC name of ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate (CID 54563844) is ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate.
What is the SMILES notation for ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate?
The canonical SMILES for ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)C(CCCCCC=O)CCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate?
The InChIKey is ZSLPXVJZJPGSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-28-33-37(40)36(32-27-24-25-30-35-39)31-26-21-18-16-17-20-23-29-34-38(41)42-4-2/h8-9,11-12,35-36H,3-7,10,13-34H2,1-2H3.
What are the key properties of ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate?
ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate has a molecular weight of 588.96 g/mol, XLogP of 11.60, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate is sourced from PubChem (CID 54563844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).