2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid

C13H16O3 — CID 174626222

IUPAC2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
SMILESCC(=O)C(C)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3/c1-10(14)13(2,12(15)16)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16)
InChIKeyVXKVKWYUTKXLAJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid

2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 174626222) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID174626222
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
SMILESCC(=O)C(C)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3/c1-10(14)13(2,12(15)16)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16)
InChIKeyVXKVKWYUTKXLAJ-UHFFFAOYSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
CID 71765933
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
acetamide;propylbenzene
CID 142238516
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid (CID 174626222) is 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid is CC(=O)C(C)(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is VXKVKWYUTKXLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(14)13(2,12(15)16)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid?
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 174626222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).