3-formyl-4-oxo-4-phenylbutanoic acid

C11H10O4 — CID 56607358

IUPAC3-formyl-4-oxo-4-phenylbutanoic acid
SMILESO=CC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H10O4/c12-7-9(6-10(13)14)11(15)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14)
InChIKeyTVAWWIUYWOLWAM-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.16
Rot. Bonds5

About 3-formyl-4-oxo-4-phenylbutanoic acid

3-formyl-4-oxo-4-phenylbutanoic acid (PubChem CID 56607358) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-formyl-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-formyl-4-oxo-4-phenylbutanoic acid
PubChem CID56607358
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-formyl-4-oxo-4-phenylbutanoic acid
SMILESO=CC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H10O4/c12-7-9(6-10(13)14)11(15)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14)
InChIKeyTVAWWIUYWOLWAM-UHFFFAOYSA-N
XLogP1.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
CID 154110308
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098886
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
3-benzoylpent-4-enenitrile
CID 102001574
3-benzamido-3-phenylpropanoic acid
CID 2834576
potassium trifluoro-(2-methyl-3-oxo-3-phenylpropyl)boranuide
CID 25215129
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-formyl-4-oxo-4-phenylbutanoic acid (CID 56607358) is 3-formyl-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-formyl-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-formyl-4-oxo-4-phenylbutanoic acid is O=CC(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-formyl-4-oxo-4-phenylbutanoic acid?
The InChIKey is TVAWWIUYWOLWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c12-7-9(6-10(13)14)11(15)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14).
What are the key properties of 3-formyl-4-oxo-4-phenylbutanoic acid?
3-formyl-4-oxo-4-phenylbutanoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 56607358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).