4-(3-methylphenyl)-2-oxobutanoic acid

C11H12O3 — CID 82185755

IUPAC4-(3-methylphenyl)-2-oxobutanoic acid
SMILESCc1cccc(CCC(=O)C(=O)O)c1
InChIInChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)5-6-10(12)11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyPGTYXUJPLQCKAU-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.58
Rot. Bonds4

About 4-(3-methylphenyl)-2-oxobutanoic acid

4-(3-methylphenyl)-2-oxobutanoic acid (PubChem CID 82185755) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-2-oxobutanoic acid
PubChem CID82185755
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name4-(3-methylphenyl)-2-oxobutanoic acid
SMILESCc1cccc(CCC(=O)C(=O)O)c1
InChIInChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)5-6-10(12)11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyPGTYXUJPLQCKAU-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725685
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
2-oxo-4-(3-phenoxyphenyl)butanoic acid
CID 82185753
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
2-[methyl-[2-(3-methylphenyl)ethyl]amino]-2-oxoacetic acid
CID 82127746
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725684
2-(3-methylphenyl)ethanolate
CID 142208639
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
1-(3-methylphenyl)hept-6-en-3-one
CID 105104547
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2-oxobutanoic acid?
The IUPAC name of 4-(3-methylphenyl)-2-oxobutanoic acid (CID 82185755) is 4-(3-methylphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylphenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-(3-methylphenyl)-2-oxobutanoic acid is Cc1cccc(CCC(=O)C(=O)O)c1.
What is the InChIKey of 4-(3-methylphenyl)-2-oxobutanoic acid?
The InChIKey is PGTYXUJPLQCKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)5-6-10(12)11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of 4-(3-methylphenyl)-2-oxobutanoic acid?
4-(3-methylphenyl)-2-oxobutanoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 82185755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).