3-oxobutanoic acid;2-phenylacetic acid

C12H14O5 — CID 91330939

IUPAC3-oxobutanoic acid;2-phenylacetic acid
SMILESCC(=O)CC(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C4H6O3/c9-8(10)6-7-4-2-1-3-5-7;1-3(5)2-4(6)7/h1-5H,6H2,(H,9,10);2H2,1H3,(H,6,7)
InChIKeyYNKIQEQWCRCLJK-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.36
Rot. Bonds4

About 3-oxobutanoic acid;2-phenylacetic acid

3-oxobutanoic acid;2-phenylacetic acid (PubChem CID 91330939) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-oxobutanoic acid;2-phenylacetic acid.

Molecular Properties

Compound Name3-oxobutanoic acid;2-phenylacetic acid
PubChem CID91330939
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-oxobutanoic acid;2-phenylacetic acid
SMILESCC(=O)CC(=O)O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.C4H6O3/c9-8(10)6-7-4-2-1-3-5-7;1-3(5)2-4(6)7/h1-5H,6H2,(H,9,10);2H2,1H3,(H,6,7)
InChIKeyYNKIQEQWCRCLJK-UHFFFAOYSA-N
XLogP1.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylacetic acid;propanedioic acid
CID 159349511
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
benzene;1-phenylpropan-2-one
CID 21430852
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018
N-ethylethanamine;2-phenylacetic acid
CID 143630479
naphthalene;2-phenylacetic acid
CID 174965541
aniline;3-oxobutanoic acid
CID 67862985
3-oxobutanoic acid;1-phenylethanone
CID 67450141

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid;2-phenylacetic acid?
The IUPAC name of 3-oxobutanoic acid;2-phenylacetic acid (CID 91330939) is 3-oxobutanoic acid;2-phenylacetic acid.
What is the SMILES notation for 3-oxobutanoic acid;2-phenylacetic acid?
The canonical SMILES for 3-oxobutanoic acid;2-phenylacetic acid is CC(=O)CC(=O)O.O=C(O)Cc1ccccc1.
What is the InChIKey of 3-oxobutanoic acid;2-phenylacetic acid?
The InChIKey is YNKIQEQWCRCLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H6O3/c9-8(10)6-7-4-2-1-3-5-7;1-3(5)2-4(6)7/h1-5H,6H2,(H,9,10);2H2,1H3,(H,6,7).
What are the key properties of 3-oxobutanoic acid;2-phenylacetic acid?
3-oxobutanoic acid;2-phenylacetic acid has a molecular weight of 238.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid;2-phenylacetic acid is sourced from PubChem (CID 91330939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).