4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

C11H11ClO3 — CID 2874620

IUPAC4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeySSAOBKRLGFAMTI-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.63
Rot. Bonds4

About 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid (PubChem CID 2874620) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
PubChem CID2874620
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeySSAOBKRLGFAMTI-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid
CID 79980110
4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
1-(4-chlorophenyl)-3-cyclopropyl-2-methylpropan-1-one
CID 158974687
4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
CID 21249128
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid (CID 2874620) is 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid?
The InChIKey is SSAOBKRLGFAMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14).
What are the key properties of 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid?
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 2874620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).