3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid

C19H18O4 — CID 154110308

IUPAC3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
SMILESCC(C(=O)c1ccccc1)C(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H18O4/c1-13(18(22)14-8-4-2-5-9-14)16(12-17(20)21)19(23)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,21)
InChIKeyFWFBNIIKFMDNRL-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.48
Rot. Bonds7

About 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid

3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid (PubChem CID 154110308) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
PubChem CID154110308
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
SMILESCC(C(=O)c1ccccc1)C(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H18O4/c1-13(18(22)14-8-4-2-5-9-14)16(12-17(20)21)19(23)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,21)
InChIKeyFWFBNIIKFMDNRL-UHFFFAOYSA-N
XLogP3.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
CID 69091511
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
(2S,3R)-2-ethyl-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15750969
2-(1-oxo-1-phenylpropan-2-yl)dodecanamide
CID 67128608

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid?
The IUPAC name of 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid (CID 154110308) is 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid?
The canonical SMILES for 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid is CC(C(=O)c1ccccc1)C(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid?
The InChIKey is FWFBNIIKFMDNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-13(18(22)14-8-4-2-5-9-14)16(12-17(20)21)19(23)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,21).
What are the key properties of 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid?
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 154110308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).