3,4-dihydroxy-2-methylbenzoic acid

C8H8O4 — CID 10442073

IUPAC3,4-dihydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(O)c1O
InChIInChI=1S/C8H8O4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3,(H,11,12)
InChIKeyZDTVOKFHNGKTNZ-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.10
Rot. Bonds1

About 3,4-dihydroxy-2-methylbenzoic acid

3,4-dihydroxy-2-methylbenzoic acid (PubChem CID 10442073) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3,4-dihydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2-methylbenzoic acid
PubChem CID10442073
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3,4-dihydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(O)c1O
InChIInChI=1S/C8H8O4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3,(H,11,12)
InChIKeyZDTVOKFHNGKTNZ-UHFFFAOYSA-N
XLogP1.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.10
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

2,3-dimethylterephthalic acid
CID 158313107
4-formyl-3-hydroxy-2-methylbenzoic acid
CID 118952920
3,4-dihydroxyphthalic acid;nickel
CID 156700318
2-(2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 21083111
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid
CID 151684749
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
4,5,8-trihydroxynaphthalene-1-carboxylic acid
CID 139775362
2,4-dihydroxy-3-methoxybenzoic acid
CID 3021603
2-ethenyl-3,4-dihydroxybenzoic acid
CID 176903031
3-bromo-2,4-dihydroxybenzoic acid
CID 90007527
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-methylbenzoic acid?
The IUPAC name of 3,4-dihydroxy-2-methylbenzoic acid (CID 10442073) is 3,4-dihydroxy-2-methylbenzoic acid.
What is the SMILES notation for 3,4-dihydroxy-2-methylbenzoic acid?
The canonical SMILES for 3,4-dihydroxy-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(O)c1O.
What is the InChIKey of 3,4-dihydroxy-2-methylbenzoic acid?
The InChIKey is ZDTVOKFHNGKTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3,(H,11,12).
What are the key properties of 3,4-dihydroxy-2-methylbenzoic acid?
3,4-dihydroxy-2-methylbenzoic acid has a molecular weight of 168.15 g/mol, XLogP of 1.10, 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-methylbenzoic acid is sourced from PubChem (CID 10442073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).