2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid

C28H24O16 — CID 158139782

IUPAC2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)ccc1O.O=C(O)c1ccc(O)cc1O.O=C(O)c1cccc(O)c1O
InChIInChI=1S/4C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5;8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4;8-5-3-1-2-4(6(5)9)7(10)11/h4*1-3,8-9H,(H,10,11)
InChIKeyFTUHTDLJHZZDBD-UHFFFAOYSA-N
MW616.48 g/mol
LogP3.18
Rot. Bonds4

About 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid

2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid (PubChem CID 158139782) has the molecular formula C28H24O16 and a molecular weight of 616.48 g/mol. Its IUPAC name is 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid
PubChem CID158139782
Molecular FormulaC28H24O16
Molecular Weight616.48 g/mol
Exact Mass616.11
IUPAC Name2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)ccc1O.O=C(O)c1ccc(O)cc1O.O=C(O)c1cccc(O)c1O
InChIInChI=1S/4C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5;8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4;8-5-3-1-2-4(6(5)9)7(10)11/h4*1-3,8-9H,(H,10,11)
InChIKeyFTUHTDLJHZZDBD-UHFFFAOYSA-N
XLogP3.18
TPSA311.04 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 53.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxybenzoic acid
CID 1491
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
2,5-dihydroxybenzoic acid;methanol
CID 174970806
strontium;2,5-dihydroxybenzoic acid;hydride
CID 173389066
2-hydroxybenzoic acid;praseodymium
CID 87786006
4-hydroxybenzoic acid;2-hydroxyterephthalic acid
CID 174971569
3,5-dihydroxybenzoic acid
CID 66745884
2-(2,3-dihydroxyphenyl)-4-hydroxybenzoic acid
CID 141273895
2-hydroxybenzoic acid;4-hydroxy-3,5-dimethylbenzoic acid
CID 67904664
5-[1-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 90286784
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid?
The IUPAC name of 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid (CID 158139782) is 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid.
What is the SMILES notation for 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid?
The canonical SMILES for 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid is O=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)ccc1O.O=C(O)c1ccc(O)cc1O.O=C(O)c1cccc(O)c1O.
What is the InChIKey of 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid?
The InChIKey is FTUHTDLJHZZDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5;8-4-1-2-6(9)5(3-4)7(10)11;8-4-1-2-5(7(10)11)6(9)3-4;8-5-3-1-2-4(6(5)9)7(10)11/h4*1-3,8-9H,(H,10,11).
What are the key properties of 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid?
2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid has a molecular weight of 616.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid is sourced from PubChem (CID 158139782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).