3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid

C13H18O4 — CID 62398430

IUPAC3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-8(2)11(12(15)16)13(3,17)9-5-4-6-10(14)7-9/h4-8,11,14,17H,1-3H3,(H,15,16)
InChIKeyBNJVAVAIOWRNBS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.96
Rot. Bonds4

About 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid

3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid (PubChem CID 62398430) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid
PubChem CID62398430
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-8(2)11(12(15)16)13(3,17)9-5-4-6-10(14)7-9/h4-8,11,14,17H,1-3H3,(H,15,16)
InChIKeyBNJVAVAIOWRNBS-UHFFFAOYSA-N
XLogP1.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic 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

3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 62397829
2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
CID 62399034
3-hydroxy-2-propan-2-yl-3-(4-propan-2-ylphenyl)butanoic acid
CID 62396641
3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62397035
3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride
CID 70159443
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
CID 62399048
3-[1,1-bis(3-hydroxyphenyl)ethyl]phenol
CID 20564680
3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
CID 115025774
3-(2,5-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62399045
4-hydroxy-4-(3-hydroxyphenyl)pentanoic acid
CID 66323839
2-cyclopropyl-2-(3-hydroxyphenyl)propanoic acid
CID 83833276

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid?
The IUPAC name of 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid (CID 62398430) is 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid is CC(C)C(C(=O)O)C(C)(O)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid?
The InChIKey is BNJVAVAIOWRNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)11(12(15)16)13(3,17)9-5-4-6-10(14)7-9/h4-8,11,14,17H,1-3H3,(H,15,16).
What are the key properties of 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid?
3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 62398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).