2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid

C9H8O4 — CID 117278222

IUPAC2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid
SMILESCc1c(O)cccc1C(=O)C(=O)O
InChIInChI=1S/C9H8O4/c1-5-6(8(11)9(12)13)3-2-4-7(5)10/h2-4,10H,1H3,(H,12,13)
InChIKeyABMLOSBPKITYNK-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.97
Rot. Bonds2

About 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid

2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid (PubChem CID 117278222) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid
PubChem CID117278222
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid
SMILESCc1c(O)cccc1C(=O)C(=O)O
InChIInChI=1S/C9H8O4/c1-5-6(8(11)9(12)13)3-2-4-7(5)10/h2-4,10H,1H3,(H,12,13)
InChIKeyABMLOSBPKITYNK-UHFFFAOYSA-N
XLogP0.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.97
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

3-hydroxy-2-methylbenzoyl bromide
CID 141077853
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene
CID 143312363
2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
CID 90395230
2-amino-1-(3-hydroxy-2-methylphenyl)propan-1-one
CID 83827997
2-methylbenzene-1,3-diol
CID 139200813
2-oxalophenolate
CID 54690432
3-hydroxy-N',N',2-trimethylbenzohydrazide
CID 83017028
3-hydroxy-2-(trideuteriomethyl)benzoic acid
CID 45039463
3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
CID 82827188
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
CID 67422540

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid (CID 117278222) is 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid is Cc1c(O)cccc1C(=O)C(=O)O.
What is the InChIKey of 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid?
The InChIKey is ABMLOSBPKITYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-6(8(11)9(12)13)3-2-4-7(5)10/h2-4,10H,1H3,(H,12,13).
What are the key properties of 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid?
2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid has a molecular weight of 180.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117278222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).