3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid

C17H24O4 — CID 892344

IUPAC3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid
SMILESCC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-17(2,3)14-8-6-12(7-9-14)4-5-13(10-15(18)19)11-16(20)21/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRAZSEJVMEZNGOE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.48
Rot. Bonds7

About 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid

3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid (PubChem CID 892344) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid
PubChem CID892344
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid
SMILESCC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-17(2,3)14-8-6-12(7-9-14)4-5-13(10-15(18)19)11-16(20)21/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRAZSEJVMEZNGOE-UHFFFAOYSA-N
XLogP3.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic 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 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid?
The IUPAC name of 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid (CID 892344) is 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid is CC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid?
The InChIKey is RAZSEJVMEZNGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,3)14-8-6-12(7-9-14)4-5-13(10-15(18)19)11-16(20)21/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid?
3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid has a molecular weight of 292.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)ethyl]pentanedioic acid is sourced from PubChem (CID 892344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).