3,4-dihydroxy-2,5-dimethylbenzoic acid

C9H10O4 — CID 18992107

IUPAC3,4-dihydroxy-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(O)c1O
InChIInChI=1S/C9H10O4/c1-4-3-6(9(12)13)5(2)8(11)7(4)10/h3,10-11H,1-2H3,(H,12,13)
InChIKeyCEAASDPPQMRPHG-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.41
Rot. Bonds1

About 3,4-dihydroxy-2,5-dimethylbenzoic acid

3,4-dihydroxy-2,5-dimethylbenzoic acid (PubChem CID 18992107) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3,4-dihydroxy-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2,5-dimethylbenzoic acid
PubChem CID18992107
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3,4-dihydroxy-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(O)c1O
InChIInChI=1S/C9H10O4/c1-4-3-6(9(12)13)5(2)8(11)7(4)10/h3,10-11H,1-2H3,(H,12,13)
InChIKeyCEAASDPPQMRPHG-UHFFFAOYSA-N
XLogP1.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid
CID 150850601
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
5-amino-3-hydroxy-2,4-dimethylbenzoic acid
CID 105439220
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid
CID 170349965
6-hydroxy-3,4,5,7-tetramethylnaphthalene-2-carboxylic acid
CID 155685922
3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
CID 175169696
3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid
CID 101161005
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2,5-dimethylbenzoic acid?
The IUPAC name of 3,4-dihydroxy-2,5-dimethylbenzoic acid (CID 18992107) is 3,4-dihydroxy-2,5-dimethylbenzoic acid.
What is the SMILES notation for 3,4-dihydroxy-2,5-dimethylbenzoic acid?
The canonical SMILES for 3,4-dihydroxy-2,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(C)c(O)c1O.
What is the InChIKey of 3,4-dihydroxy-2,5-dimethylbenzoic acid?
The InChIKey is CEAASDPPQMRPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-3-6(9(12)13)5(2)8(11)7(4)10/h3,10-11H,1-2H3,(H,12,13).
What are the key properties of 3,4-dihydroxy-2,5-dimethylbenzoic acid?
3,4-dihydroxy-2,5-dimethylbenzoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2,5-dimethylbenzoic acid is sourced from PubChem (CID 18992107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).