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

C11H12O3 — CID 15158864

IUPAC3-(3-methylphenyl)-2-oxobutanoic acid
SMILESCc1cccc(C(C)C(=O)C(=O)O)c1
InChIInChI=1S/C11H12O3/c1-7-4-3-5-9(6-7)8(2)10(12)11(13)14/h3-6,8H,1-2H3,(H,13,14)
InChIKeyABDKDVBTIVWMPB-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.75
Rot. Bonds3

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

3-(3-methylphenyl)-2-oxobutanoic acid (PubChem CID 15158864) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-oxobutanoic acid
PubChem CID15158864
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-(3-methylphenyl)-2-oxobutanoic acid
SMILESCc1cccc(C(C)C(=O)C(=O)O)c1
InChIInChI=1S/C11H12O3/c1-7-4-3-5-9(6-7)8(2)10(12)11(13)14/h3-6,8H,1-2H3,(H,13,14)
InChIKeyABDKDVBTIVWMPB-UHFFFAOYSA-N
XLogP1.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.75
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

(2S)-2-(3-methylphenyl)propanoate
CID 86312552
sodium 2-(3-methylphenyl)propanoate
CID 23706698
1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
3-methyl-2-(3-methylphenyl)butanoyl chloride
CID 23465341
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
(NE)-N-[3-(3-methylphenyl)butan-2-ylidene]hydroxylamine
CID 53344369
(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
CID 124705061

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-oxobutanoic acid?
The IUPAC name of 3-(3-methylphenyl)-2-oxobutanoic acid (CID 15158864) is 3-(3-methylphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-2-oxobutanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-2-oxobutanoic acid is Cc1cccc(C(C)C(=O)C(=O)O)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-oxobutanoic acid?
The InChIKey is ABDKDVBTIVWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-4-3-5-9(6-7)8(2)10(12)11(13)14/h3-6,8H,1-2H3,(H,13,14).
What are the key properties of 3-(3-methylphenyl)-2-oxobutanoic acid?
3-(3-methylphenyl)-2-oxobutanoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 15158864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).