3-methyl-4-oxo-4-phenylbutanoic acid

C11H12O3 — CID 12559087

IUPAC3-methyl-4-oxo-4-phenylbutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKeyYBDWBJYRJYONCB-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.98
Rot. Bonds4

About 3-methyl-4-oxo-4-phenylbutanoic acid

3-methyl-4-oxo-4-phenylbutanoic acid (PubChem CID 12559087) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-phenylbutanoic acid
PubChem CID12559087
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-methyl-4-oxo-4-phenylbutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKeyYBDWBJYRJYONCB-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
CID 15111552
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
CID 154110308
potassium trifluoro-(2-methyl-3-oxo-3-phenylpropyl)boranuide
CID 25215129
4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid
CID 79980110
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-phenylbutanoic acid (CID 12559087) is 3-methyl-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-phenylbutanoic acid is CC(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-methyl-4-oxo-4-phenylbutanoic acid?
The InChIKey is YBDWBJYRJYONCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-oxo-4-phenylbutanoic acid?
3-methyl-4-oxo-4-phenylbutanoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 12559087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).