[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate

C38H68O3 — CID 171119070

IUPAC[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C38H68O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h25,28-29H,6-24,26-27,30-33H2,1-5H3/b34-25+,35-29+,36-28+
InChIKeyFBDMXLPJDSJTOA-GGBBHPIZSA-N
MW572.96 g/mol
LogP12.34
Rot. Bonds29

About [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate

[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate (PubChem CID 171119070) has the molecular formula C38H68O3 and a molecular weight of 572.96 g/mol. Its IUPAC name is [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate.

Molecular Properties

Compound Name[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate
PubChem CID171119070
Molecular FormulaC38H68O3
Molecular Weight572.96 g/mol
Exact Mass572.52
IUPAC Name[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C38H68O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h25,28-29H,6-24,26-27,30-33H2,1-5H3/b34-25+,35-29+,36-28+
InChIKeyFBDMXLPJDSJTOA-GGBBHPIZSA-N
XLogP12.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate 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 [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate?
The IUPAC name of [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate (CID 171119070) is [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate.
What is the SMILES notation for [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate?
The canonical SMILES for [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)=O.
What is the InChIKey of [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate?
The InChIKey is FBDMXLPJDSJTOA-GGBBHPIZSA-N. The full InChI is InChI=1S/C38H68O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h25,28-29H,6-24,26-27,30-33H2,1-5H3/b34-25+,35-29+,36-28+.
What are the key properties of [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate?
[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate has a molecular weight of 572.96 g/mol, XLogP of 12.34, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate is sourced from PubChem (CID 171119070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).