2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid

C12H14O5 — CID 175175859

IUPAC2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
SMILESCC(O)(C(=O)O)C(=O)COCc1ccccc1
InChIInChI=1S/C12H14O5/c1-12(16,11(14)15)10(13)8-17-7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,14,15)
InChIKeyPJRPFDOHEWVFMF-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.61
Rot. Bonds6

About 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid

2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid (PubChem CID 175175859) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
PubChem CID175175859
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
SMILESCC(O)(C(=O)O)C(=O)COCc1ccccc1
InChIInChI=1S/C12H14O5/c1-12(16,11(14)15)10(13)8-17-7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,14,15)
InChIKeyPJRPFDOHEWVFMF-UHFFFAOYSA-N
XLogP0.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-hydroxy-2-methyl-3-[(2-phenylmethoxyacetyl)amino]propanoic acid
CID 66174585
3-cyclohexyl-3-methyl-1-phenylmethoxybutan-2-one
CID 71415199
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
1-amino-2,2-dimethyl-5-phenylmethoxypentan-3-one
CID 130537598
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenylmethoxyacetamide
CID 119654427

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid (CID 175175859) is 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid is CC(O)(C(=O)O)C(=O)COCc1ccccc1.
What is the InChIKey of 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is PJRPFDOHEWVFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-12(16,11(14)15)10(13)8-17-7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,14,15).
What are the key properties of 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid?
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 175175859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).