2-benzoyl-3,3-dimethylbutanoic acid

C13H16O3 — CID 19596612

IUPAC2-benzoyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-13(2,3)10(12(15)16)11(14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,15,16)
InChIKeyBOGOWOCGGXOEFC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.62
Rot. Bonds3

About 2-benzoyl-3,3-dimethylbutanoic acid

2-benzoyl-3,3-dimethylbutanoic acid (PubChem CID 19596612) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-benzoyl-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-benzoyl-3,3-dimethylbutanoic acid
PubChem CID19596612
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-benzoyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-13(2,3)10(12(15)16)11(14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,15,16)
InChIKeyBOGOWOCGGXOEFC-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-benzoyl-3,3-dimethylbutanoic 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

[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride
CID 11470196
2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione
CID 67309998
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536665
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
2,2-dimethylpropane;diphenylmethanone
CID 159191976
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3,3-dimethylbutanoic acid?
The IUPAC name of 2-benzoyl-3,3-dimethylbutanoic acid (CID 19596612) is 2-benzoyl-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-benzoyl-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-benzoyl-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3,3-dimethylbutanoic acid?
The InChIKey is BOGOWOCGGXOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,3)10(12(15)16)11(14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,15,16).
What are the key properties of 2-benzoyl-3,3-dimethylbutanoic acid?
2-benzoyl-3,3-dimethylbutanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 19596612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).