2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid

C9H8O4 — CID 117278225

IUPAC2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C(=O)C(=O)O)cc1O
InChIInChI=1S/C9H8O4/c1-5-2-3-6(4-7(5)10)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)
InChIKeyGRYYVKYHEVLYKU-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.97
Rot. Bonds2

About 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid

2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid (PubChem CID 117278225) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid
PubChem CID117278225
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C(=O)C(=O)O)cc1O
InChIInChI=1S/C9H8O4/c1-5-2-3-6(4-7(5)10)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)
InChIKeyGRYYVKYHEVLYKU-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-4-methylbenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 160831829
2-[(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 16778253
2-[(3-hydroxy-4-methylbenzoyl)-methylamino]acetic acid
CID 16772669
N-but-2-ynyl-3-hydroxy-4-methylbenzamide
CID 115993868
3-hydroxy-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 43571474
2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid
CID 82120057
2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid
CID 117292330
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195
2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
CID 117293081
5-fluoro-2-methylphenol;2-methylprop-2-enoic acid
CID 175752999
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79030846

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid (CID 117278225) is 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid is Cc1ccc(C(=O)C(=O)O)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid?
The InChIKey is GRYYVKYHEVLYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-2-3-6(4-7(5)10)8(11)9(12)13/h2-4,10H,1H3,(H,12,13).
What are the key properties of 2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid?
2-(3-hydroxy-4-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-4-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117278225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).