3-oxobutanoic acid;1-phenylethanone

C12H14O4 — CID 67450141

IUPAC3-oxobutanoic acid;1-phenylethanone
SMILESCC(=O)CC(=O)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C4H6O3/c1-7(9)8-5-3-2-4-6-8;1-3(5)2-4(6)7/h2-6H,1H3;2H2,1H3,(H,6,7)
InChIKeyJVSSJEKTYDVAED-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.94
Rot. Bonds3

About 3-oxobutanoic acid;1-phenylethanone

3-oxobutanoic acid;1-phenylethanone (PubChem CID 67450141) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-oxobutanoic acid;1-phenylethanone.

Molecular Properties

Compound Name3-oxobutanoic acid;1-phenylethanone
PubChem CID67450141
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-oxobutanoic acid;1-phenylethanone
SMILESCC(=O)CC(=O)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C4H6O3/c1-7(9)8-5-3-2-4-6-8;1-3(5)2-4(6)7/h2-6H,1H3;2H2,1H3,(H,6,7)
InChIKeyJVSSJEKTYDVAED-UHFFFAOYSA-N
XLogP1.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.94
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

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
2-fluoroacetic acid;1-phenylethanone
CID 174359405
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
aniline;3-oxobutanoic acid
CID 67862985
pentan-2-one;1-phenylethanone
CID 142883835

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid;1-phenylethanone?
The IUPAC name of 3-oxobutanoic acid;1-phenylethanone (CID 67450141) is 3-oxobutanoic acid;1-phenylethanone.
What is the SMILES notation for 3-oxobutanoic acid;1-phenylethanone?
The canonical SMILES for 3-oxobutanoic acid;1-phenylethanone is CC(=O)CC(=O)O.CC(=O)c1ccccc1.
What is the InChIKey of 3-oxobutanoic acid;1-phenylethanone?
The InChIKey is JVSSJEKTYDVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H6O3/c1-7(9)8-5-3-2-4-6-8;1-3(5)2-4(6)7/h2-6H,1H3;2H2,1H3,(H,6,7).
What are the key properties of 3-oxobutanoic acid;1-phenylethanone?
3-oxobutanoic acid;1-phenylethanone has a molecular weight of 222.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid;1-phenylethanone is sourced from PubChem (CID 67450141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).