3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid

C14H12O5 — CID 57088351

IUPAC3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C14H12O5/c1-7-4-2-3-5-8(7)11-9(14(18)19)6-10(15)12(16)13(11)17/h2-6,15-17H,1H3,(H,18,19)
InChIKeyIVROEELBOKSMDK-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.48
Rot. Bonds2

About 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid

3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid (PubChem CID 57088351) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
PubChem CID57088351
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C14H12O5/c1-7-4-2-3-5-8(7)11-9(14(18)19)6-10(15)12(16)13(11)17/h2-6,15-17H,1H3,(H,18,19)
InChIKeyIVROEELBOKSMDK-UHFFFAOYSA-N
XLogP2.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-5-(2-methylphenyl)benzoic acid
CID 4192838
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
3-(2-methylphenyl)benzene-1,2,4-triol
CID 101299666
5-ethyl-4-hydroxy-3-methyl-2-phenylbenzoic acid
CID 175195543
3-amino-5-azido-2-(2-methylphenyl)benzoic acid
CID 154301465
5-methyl-4-phenylbenzene-1,2,3-triol
CID 101299656
2,3-dimethyl-5-(2-methylphenyl)terephthalic acid
CID 87134635
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
3,5-dimethyl-4-(2-methylphenyl)phenol
CID 21281420
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid (CID 57088351) is 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1c(C(=O)O)cc(O)c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid?
The InChIKey is IVROEELBOKSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-7-4-2-3-5-8(7)11-9(14(18)19)6-10(15)12(16)13(11)17/h2-6,15-17H,1H3,(H,18,19).
What are the key properties of 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid?
3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 57088351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).