3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid

C10H12O5 — CID 153427168

IUPAC3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(O)c(O)c1CO
InChIInChI=1S/C10H12O5/c11-5-7-6(2-4-9(13)14)1-3-8(12)10(7)15/h1,3,11-12,15H,2,4-5H2,(H,13,14)
InChIKeyILUZSSXPOUMBTE-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.61
Rot. Bonds4

About 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid

3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 153427168) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid
PubChem CID153427168
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(O)c(O)c1CO
InChIInChI=1S/C10H12O5/c11-5-7-6(2-4-9(13)14)1-3-8(12)10(7)15/h1,3,11-12,15H,2,4-5H2,(H,13,14)
InChIKeyILUZSSXPOUMBTE-UHFFFAOYSA-N
XLogP0.61
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.61
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-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid (CID 153427168) is 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(O)c(O)c1CO.
What is the InChIKey of 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is ILUZSSXPOUMBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c11-5-7-6(2-4-9(13)14)1-3-8(12)10(7)15/h1,3,11-12,15H,2,4-5H2,(H,13,14).
What are the key properties of 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 153427168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).