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'}

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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).