2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid

C12H14O3 — CID 82470282

IUPAC2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C(C)C)cc1C(=O)C(=O)O
InChIInChI=1S/C12H14O3/c1-7(2)9-5-4-8(3)10(6-9)11(13)12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyOBGAZEWKZQAOFF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.39
Rot. Bonds3

About 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid

2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid (PubChem CID 82470282) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
PubChem CID82470282
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C(C)C)cc1C(=O)C(=O)O
InChIInChI=1S/C12H14O3/c1-7(2)9-5-4-8(3)10(6-9)11(13)12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyOBGAZEWKZQAOFF-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.39
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-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822755
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
cyclobutyl-(2-methyl-5-propan-2-ylphenyl)methanone
CID 82493091
4-amino-1-(2-methyl-5-propan-2-ylphenyl)pentan-1-one
CID 116916232
(3-aminocyclobutyl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 116917735
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
CID 83391466
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
5-but-3-en-2-yl-2-methylbenzoic acid
CID 176978689
2-(2-methyl-4-propan-2-ylphenyl)propanoic acid
CID 175234713
1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825742

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid (CID 82470282) is 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid is Cc1ccc(C(C)C)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid?
The InChIKey is OBGAZEWKZQAOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(2)9-5-4-8(3)10(6-9)11(13)12(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid?
2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid has a molecular weight of 206.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 82470282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).