3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid

C11H12O10 — CID 159794787

IUPAC3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H6O4.C4H6O6/c8-5-2-1-4(7(10)11)3-6(5)9;5-1(3(7)8)2(6)4(9)10/h1-3,8-9H,(H,10,11);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNJAJFGVYNWLMPZ-UHFFFAOYSA-N
MW304.21 g/mol
LogP-1.33
Rot. Bonds4

About 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid

3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid (PubChem CID 159794787) has the molecular formula C11H12O10 and a molecular weight of 304.21 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
PubChem CID159794787
Molecular FormulaC11H12O10
Molecular Weight304.21 g/mol
Exact Mass304.04
IUPAC Name3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H6O4.C4H6O6/c8-5-2-1-4(7(10)11)3-6(5)9;5-1(3(7)8)2(6)4(9)10/h1-3,8-9H,(H,10,11);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNJAJFGVYNWLMPZ-UHFFFAOYSA-N
XLogP-1.33
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.21
LogP ≤ 5-1.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
3,4-dihydroxybenzoic acid;pyridine
CID 139080161
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
3-amino-4-hydroxybenzoic acid
CID 161134080
4-[(2R)-2-carboxy-2-hydroxyethyl]-3-hydroxybenzoic acid
CID 101288302
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 67235980
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-hydroxybenzoic acid
CID 171868523
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
2-(dihydroxymethyl)terephthalic acid
CID 5246334
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 11537018
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 25127519

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid?
The IUPAC name of 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid (CID 159794787) is 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid?
The InChIKey is NJAJFGVYNWLMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.C4H6O6/c8-5-2-1-4(7(10)11)3-6(5)9;5-1(3(7)8)2(6)4(9)10/h1-3,8-9H,(H,10,11);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid?
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid has a molecular weight of 304.21 g/mol, XLogP of -1.33, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 159794787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).