4-(2-acetylphenyl)-4-oxobutanoic acid

C12H12O4 — CID 67451977

IUPAC4-(2-acetylphenyl)-4-oxobutanoic acid
SMILESCC(=O)c1ccccc1C(=O)CCC(=O)O
InChIInChI=1S/C12H12O4/c1-8(13)9-4-2-3-5-10(9)11(14)6-7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyLKHKRGOIHDTFHV-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.94
Rot. Bonds5

About 4-(2-acetylphenyl)-4-oxobutanoic acid

4-(2-acetylphenyl)-4-oxobutanoic acid (PubChem CID 67451977) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-(2-acetylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-acetylphenyl)-4-oxobutanoic acid
PubChem CID67451977
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name4-(2-acetylphenyl)-4-oxobutanoic acid
SMILESCC(=O)c1ccccc1C(=O)CCC(=O)O
InChIInChI=1S/C12H12O4/c1-8(13)9-4-2-3-5-10(9)11(14)6-7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyLKHKRGOIHDTFHV-UHFFFAOYSA-N
XLogP1.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-iodophenyl)-4-oxobutanoic acid
CID 24727008
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
1-(2-acetylphenyl)ethanone;methane
CID 158210616
4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid
CID 154453322
4-oxo-4-(2-phenoxyphenyl)butanoic acid
CID 11536339
4-(2-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 82402283
sodium;butanedioic acid;hydride;phthalic acid
CID 174701100
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
butanedioic acid;2-hydroxybenzoic acid
CID 68741404

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-acetylphenyl)-4-oxobutanoic acid (CID 67451977) is 4-(2-acetylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-acetylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-acetylphenyl)-4-oxobutanoic acid is CC(=O)c1ccccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-acetylphenyl)-4-oxobutanoic acid?
The InChIKey is LKHKRGOIHDTFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(13)9-4-2-3-5-10(9)11(14)6-7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(2-acetylphenyl)-4-oxobutanoic acid?
4-(2-acetylphenyl)-4-oxobutanoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 67451977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).