2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid

C10H12O8 — CID 160845823

IUPAC2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(O)c(O)c1.O=C(O)CO
InChIInChI=1S/C8H8O5.C2H4O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13;3-1-2(4)5/h1-3,7,9-11H,(H,12,13);3H,1H2,(H,4,5)
InChIKeySIQABRQFOCDAPG-UHFFFAOYSA-N
MW260.20 g/mol
LogP-0.72
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid

2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid (PubChem CID 160845823) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
PubChem CID160845823
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(O)c(O)c1.O=C(O)CO
InChIInChI=1S/C8H8O5.C2H4O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13;3-1-2(4)5/h1-3,7,9-11H,(H,12,13);3H,1H2,(H,4,5)
InChIKeySIQABRQFOCDAPG-UHFFFAOYSA-N
XLogP-0.72
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CID 157283919
2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid
CID 89390366
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-hydroxy-2-[3-hydroxy-4-(methoxymethyl)phenyl]acetic acid
CID 117302661
2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid
CID 45092881
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 11537018

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid (CID 160845823) is 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid is O=C(O)C(O)c1ccc(O)c(O)c1.O=C(O)CO.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid?
The InChIKey is SIQABRQFOCDAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5.C2H4O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13;3-1-2(4)5/h1-3,7,9-11H,(H,12,13);3H,1H2,(H,4,5).
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid?
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid has a molecular weight of 260.20 g/mol, XLogP of -0.72, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid is sourced from PubChem (CID 160845823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).