2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid

C12H14O4 — CID 117109001

IUPAC2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid
SMILESCC(C)(O)Cc1cccc(C(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-12(2,16)7-8-4-3-5-9(6-8)10(13)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15)
InChIKeyZCDRUEFMPXYCEV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.27
Rot. Bonds4

About 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid

2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid (PubChem CID 117109001) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid
PubChem CID117109001
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid
SMILESCC(C)(O)Cc1cccc(C(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-12(2,16)7-8-4-3-5-9(6-8)10(13)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15)
InChIKeyZCDRUEFMPXYCEV-UHFFFAOYSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate
CID 117108883
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
2-[3-(2-fluoroethyl)phenyl]-2-oxoacetic acid
CID 117285932
benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid
CID 90417845
1-[3-(2-amino-2-methylpropyl)phenyl]-2-methylpropan-2-ol
CID 117111965
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540
[3-(2-hydroxy-2-methylpropyl)phenyl]methanesulfonyl chloride
CID 117117239
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol
CID 174703224
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid (CID 117109001) is 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid is CC(C)(O)Cc1cccc(C(=O)C(=O)O)c1.
What is the InChIKey of 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid?
The InChIKey is ZCDRUEFMPXYCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2,16)7-8-4-3-5-9(6-8)10(13)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid?
2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117109001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).