2-(4,8,12-trimethyltridecyl)butanedioic acid

C20H38O4 — CID 91043292

IUPAC2-(4,8,12-trimethyltridecyl)butanedioic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18(20(23)24)14-19(21)22/h15-18H,5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyHICHVESEGPZUCG-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.60
Rot. Bonds15

About 2-(4,8,12-trimethyltridecyl)butanedioic acid

2-(4,8,12-trimethyltridecyl)butanedioic acid (PubChem CID 91043292) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-(4,8,12-trimethyltridecyl)butanedioic acid.

Molecular Properties

Compound Name2-(4,8,12-trimethyltridecyl)butanedioic acid
PubChem CID91043292
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-(4,8,12-trimethyltridecyl)butanedioic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18(20(23)24)14-19(21)22/h15-18H,5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyHICHVESEGPZUCG-UHFFFAOYSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4,8,12-trimethyltridecyl)butanedioic acid 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 2-(4,8,12-trimethyltridecyl)butanedioic acid?
The IUPAC name of 2-(4,8,12-trimethyltridecyl)butanedioic acid (CID 91043292) is 2-(4,8,12-trimethyltridecyl)butanedioic acid.
What is the SMILES notation for 2-(4,8,12-trimethyltridecyl)butanedioic acid?
The canonical SMILES for 2-(4,8,12-trimethyltridecyl)butanedioic acid is CC(C)CCCC(C)CCCC(C)CCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4,8,12-trimethyltridecyl)butanedioic acid?
The InChIKey is HICHVESEGPZUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18(20(23)24)14-19(21)22/h15-18H,5-14H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4,8,12-trimethyltridecyl)butanedioic acid?
2-(4,8,12-trimethyltridecyl)butanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.60, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8,12-trimethyltridecyl)butanedioic acid is sourced from PubChem (CID 91043292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).