2,2-dihydroxy-4-phenylbutanoic acid

C10H12O4 — CID 54448569

IUPAC2,2-dihydroxy-4-phenylbutanoic acid
SMILESO=C(O)C(O)(O)CCc1ccccc1
InChIInChI=1S/C10H12O4/c11-9(12)10(13,14)7-6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
InChIKeyWTHUWXXLEYARKP-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.38
Rot. Bonds4

About 2,2-dihydroxy-4-phenylbutanoic acid

2,2-dihydroxy-4-phenylbutanoic acid (PubChem CID 54448569) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,2-dihydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-4-phenylbutanoic acid
PubChem CID54448569
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,2-dihydroxy-4-phenylbutanoic acid
SMILESO=C(O)C(O)(O)CCc1ccccc1
InChIInChI=1S/C10H12O4/c11-9(12)10(13,14)7-6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
InChIKeyWTHUWXXLEYARKP-UHFFFAOYSA-N
XLogP0.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dihydroxy-22-phenyldocosanoic acid
CID 54471325
2-hydroxy-2-(3-phenylpropyl)propanedioic acid
CID 121011263
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2-hydroxy-4-phenyl-2-(2-phenylethyl)but-3-enoic acid
CID 174606516
2-(2-phenylethyl)propane-1,2,3-triol
CID 67654093
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-4-phenylbutanoic acid?
The IUPAC name of 2,2-dihydroxy-4-phenylbutanoic acid (CID 54448569) is 2,2-dihydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 2,2-dihydroxy-4-phenylbutanoic acid?
The canonical SMILES for 2,2-dihydroxy-4-phenylbutanoic acid is O=C(O)C(O)(O)CCc1ccccc1.
What is the InChIKey of 2,2-dihydroxy-4-phenylbutanoic acid?
The InChIKey is WTHUWXXLEYARKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-9(12)10(13,14)7-6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12).
What are the key properties of 2,2-dihydroxy-4-phenylbutanoic acid?
2,2-dihydroxy-4-phenylbutanoic acid has a molecular weight of 196.20 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 54448569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).