2-(3-benzoylphenyl)-3-methylbutanoic acid

C18H18O3 — CID 134119890

IUPAC2-(3-benzoylphenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-12(2)16(18(20)21)14-9-6-10-15(11-14)17(19)13-7-4-3-5-8-13/h3-12,16H,1-2H3,(H,20,21)
InChIKeyWFNROLNSTACNBH-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.74
Rot. Bonds5

About 2-(3-benzoylphenyl)-3-methylbutanoic acid

2-(3-benzoylphenyl)-3-methylbutanoic acid (PubChem CID 134119890) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-benzoylphenyl)-3-methylbutanoic acid
PubChem CID134119890
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-(3-benzoylphenyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-12(2)16(18(20)21)14-9-6-10-15(11-14)17(19)13-7-4-3-5-8-13/h3-12,16H,1-2H3,(H,20,21)
InChIKeyWFNROLNSTACNBH-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-benzoylphenyl)-3-methylbutanoic acid (CID 134119890) is 2-(3-benzoylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-benzoylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-benzoylphenyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoylphenyl)-3-methylbutanoic acid?
The InChIKey is WFNROLNSTACNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12(2)16(18(20)21)14-9-6-10-15(11-14)17(19)13-7-4-3-5-8-13/h3-12,16H,1-2H3,(H,20,21).
What are the key properties of 2-(3-benzoylphenyl)-3-methylbutanoic acid?
2-(3-benzoylphenyl)-3-methylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 134119890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).