4-(2-acetyl-3-oxobutyl)benzoic acid

C13H14O4 — CID 91216903

IUPAC4-(2-acetyl-3-oxobutyl)benzoic acid
SMILESCC(=O)C(Cc1ccc(C(=O)O)cc1)C(C)=O
InChIInChI=1S/C13H14O4/c1-8(14)12(9(2)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,12H,7H2,1-2H3,(H,16,17)
InChIKeyBRFGWUVFQSFLNZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.72
Rot. Bonds5

About 4-(2-acetyl-3-oxobutyl)benzoic acid

4-(2-acetyl-3-oxobutyl)benzoic acid (PubChem CID 91216903) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(2-acetyl-3-oxobutyl)benzoic acid.

Molecular Properties

Compound Name4-(2-acetyl-3-oxobutyl)benzoic acid
PubChem CID91216903
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-(2-acetyl-3-oxobutyl)benzoic acid
SMILESCC(=O)C(Cc1ccc(C(=O)O)cc1)C(C)=O
InChIInChI=1S/C13H14O4/c1-8(14)12(9(2)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,12H,7H2,1-2H3,(H,16,17)
InChIKeyBRFGWUVFQSFLNZ-UHFFFAOYSA-N
XLogP1.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
4-(2-chlorobutyl)benzoic acid
CID 82161732
4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid
CID 173120546
4-(2-acetyloxy-2-fluoroethyl)benzoic acid
CID 70013932
acetic acid;terephthalic acid
CID 158530154
3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione
CID 68503965
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618
4-(3-methyl-2-sulfobutyl)benzoic acid
CID 151392441
CID 70258691
CID 70258691

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-3-oxobutyl)benzoic acid?
The IUPAC name of 4-(2-acetyl-3-oxobutyl)benzoic acid (CID 91216903) is 4-(2-acetyl-3-oxobutyl)benzoic acid.
What is the SMILES notation for 4-(2-acetyl-3-oxobutyl)benzoic acid?
The canonical SMILES for 4-(2-acetyl-3-oxobutyl)benzoic acid is CC(=O)C(Cc1ccc(C(=O)O)cc1)C(C)=O.
What is the InChIKey of 4-(2-acetyl-3-oxobutyl)benzoic acid?
The InChIKey is BRFGWUVFQSFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(14)12(9(2)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-acetyl-3-oxobutyl)benzoic acid?
4-(2-acetyl-3-oxobutyl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-3-oxobutyl)benzoic acid is sourced from PubChem (CID 91216903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).