2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid

C10H10O4 — CID 117108988

IUPAC2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid
SMILESCC(O)c1cccc(C(=O)C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-6(11)7-3-2-4-8(5-7)9(12)10(13)14/h2-6,11H,1H3,(H,13,14)
InChIKeyGAJYQJTZSLKRRI-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.01
Rot. Bonds3

About 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid

2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid (PubChem CID 117108988) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid
PubChem CID117108988
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid
SMILESCC(O)c1cccc(C(=O)C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-6(11)7-3-2-4-8(5-7)9(12)10(13)14/h2-6,11H,1H3,(H,13,14)
InChIKeyGAJYQJTZSLKRRI-UHFFFAOYSA-N
XLogP1.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.01
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

N'-hydroxy-3-(1-hydroxyethyl)benzenecarboximidamide
CID 87091093
(1R)-1-[3-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]ethanol
CID 15321486
[3-(1-hydroxyethyl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 174357857
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
(1S)-1-phenylethanol
CID 157125626
1-[3-[hydroxy(phenyl)methyl]phenyl]ethanone
CID 58616042
[2-amino-5-(1-hydroxyethyl)phenyl]-phenylmethanone
CID 154157308
2-benzoyl-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 11841462
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid (CID 117108988) is 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid is CC(O)c1cccc(C(=O)C(=O)O)c1.
What is the InChIKey of 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid?
The InChIKey is GAJYQJTZSLKRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6(11)7-3-2-4-8(5-7)9(12)10(13)14/h2-6,11H,1H3,(H,13,14).
What are the key properties of 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid?
2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid has a molecular weight of 194.19 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxyethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117108988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).