2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid

C13H18O3 — CID 174996874

IUPAC2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
SMILESCC(C)(CO)CCc1ccccc1C(=O)O
InChIInChI=1S/C13H18O3/c1-13(2,9-14)8-7-10-5-3-4-6-11(10)12(15)16/h3-6,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyQWDVDXLAWPHSOX-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.34
Rot. Bonds5

About 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid

2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid (PubChem CID 174996874) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
PubChem CID174996874
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
SMILESCC(C)(CO)CCc1ccccc1C(=O)O
InChIInChI=1S/C13H18O3/c1-13(2,9-14)8-7-10-5-3-4-6-11(10)12(15)16/h3-6,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyQWDVDXLAWPHSOX-UHFFFAOYSA-N
XLogP2.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid 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

2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
azane;2-butylbenzoic acid
CID 174819524
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
2-ethylbenzoic acid;tungsten
CID 23518478
2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid
CID 107847575
2-(3,5,5-trimethylhexyl)benzoic acid
CID 22925364
2-[2-[tert-butylsulfamoyl(methyl)amino]ethyl]benzoic acid
CID 114807080
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid?
The IUPAC name of 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid (CID 174996874) is 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid.
What is the SMILES notation for 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid?
The canonical SMILES for 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid is CC(C)(CO)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid?
The InChIKey is QWDVDXLAWPHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,9-14)8-7-10-5-3-4-6-11(10)12(15)16/h3-6,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid?
2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid is sourced from PubChem (CID 174996874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).