2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid

C8H6O6 — CID 101304441

IUPAC2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid
SMILESO=C(O)C(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C8H6O6/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2,9-11H,(H,13,14)
InChIKeyKUHLZEYBXZHTEY-UHFFFAOYSA-N
MW198.13 g/mol
LogP0.07
Rot. Bonds2

About 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid

2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid (PubChem CID 101304441) has the molecular formula C8H6O6 and a molecular weight of 198.13 g/mol. Its IUPAC name is 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid
PubChem CID101304441
Molecular FormulaC8H6O6
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid
SMILESO=C(O)C(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C8H6O6/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2,9-11H,(H,13,14)
InChIKeyKUHLZEYBXZHTEY-UHFFFAOYSA-N
XLogP0.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
2-(4-bromo-2-hydroxyphenyl)-2-oxoacetic acid
CID 47002632
2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid
CID 117317802
2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117305831
CID 172784976
CID 172784976
2-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117333135
(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 21446297
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117278222
2-oxo-2-(2,4,5-trichlorophenyl)acetic acid
CID 12902422
2-(4-hydroxynaphthalen-1-yl)-2-oxoacetic acid
CID 24973228
3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
CID 15489187

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid?
The IUPAC name of 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid (CID 101304441) is 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid?
The canonical SMILES for 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid is O=C(O)C(=O)c1cc(O)c(O)cc1O.
What is the InChIKey of 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid?
The InChIKey is KUHLZEYBXZHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2,9-11H,(H,13,14).
What are the key properties of 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid?
2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid has a molecular weight of 198.13 g/mol, XLogP of 0.07, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid is sourced from PubChem (CID 101304441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).