2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid

C20H38O4 — CID 150936957

IUPAC2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid
SMILESCCCCC(CC)(CC(C)(C)CC(C)C(CCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-7-10-12-20(9-3,18(23)24)14-19(5,6)13-15(4)16(11-8-2)17(21)22/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyLHFOQUPEIOPZPT-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.60
Rot. Bonds13

About 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid

2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid (PubChem CID 150936957) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid.

Molecular Properties

Compound Name2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid
PubChem CID150936957
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid
SMILESCCCCC(CC)(CC(C)(C)CC(C)C(CCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-7-10-12-20(9-3,18(23)24)14-19(5,6)13-15(4)16(11-8-2)17(21)22/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyLHFOQUPEIOPZPT-UHFFFAOYSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
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-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic 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-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid?
The IUPAC name of 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid (CID 150936957) is 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid.
What is the SMILES notation for 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid?
The canonical SMILES for 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid is CCCCC(CC)(CC(C)(C)CC(C)C(CCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid?
The InChIKey is LHFOQUPEIOPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-10-12-20(9-3,18(23)24)14-19(5,6)13-15(4)16(11-8-2)17(21)22/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid?
2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid is sourced from PubChem (CID 150936957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).