2-ethenyl-3,4-dihydroxybenzoic acid

C9H8O4 — CID 176903031

IUPAC2-ethenyl-3,4-dihydroxybenzoic acid
SMILESC=Cc1c(C(=O)O)ccc(O)c1O
InChIInChI=1S/C9H8O4/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h2-4,10-11H,1H2,(H,12,13)
InChIKeyDAMHKYXIBKQQLY-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.44
Rot. Bonds2

About 2-ethenyl-3,4-dihydroxybenzoic acid

2-ethenyl-3,4-dihydroxybenzoic acid (PubChem CID 176903031) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-ethenyl-3,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-ethenyl-3,4-dihydroxybenzoic acid
PubChem CID176903031
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-ethenyl-3,4-dihydroxybenzoic acid
SMILESC=Cc1c(C(=O)O)ccc(O)c1O
InChIInChI=1S/C9H8O4/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h2-4,10-11H,1H2,(H,12,13)
InChIKeyDAMHKYXIBKQQLY-UHFFFAOYSA-N
XLogP1.44
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3,4-dihydroxybenzoic acid?
The IUPAC name of 2-ethenyl-3,4-dihydroxybenzoic acid (CID 176903031) is 2-ethenyl-3,4-dihydroxybenzoic acid.
What is the SMILES notation for 2-ethenyl-3,4-dihydroxybenzoic acid?
The canonical SMILES for 2-ethenyl-3,4-dihydroxybenzoic acid is C=Cc1c(C(=O)O)ccc(O)c1O.
What is the InChIKey of 2-ethenyl-3,4-dihydroxybenzoic acid?
The InChIKey is DAMHKYXIBKQQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h2-4,10-11H,1H2,(H,12,13).
What are the key properties of 2-ethenyl-3,4-dihydroxybenzoic acid?
2-ethenyl-3,4-dihydroxybenzoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3,4-dihydroxybenzoic acid is sourced from PubChem (CID 176903031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).