3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid

C10H12O4 — CID 44566952

IUPAC3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(O)c1CO
InChIInChI=1S/C10H12O4/c11-6-8-7(4-5-10(13)14)2-1-3-9(8)12/h1-3,11-12H,4-6H2,(H,13,14)
InChIKeyIZFIFPWUMYOFTJ-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.90
Rot. Bonds4

About 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid

3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 44566952) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid
PubChem CID44566952
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(O)c1CO
InChIInChI=1S/C10H12O4/c11-6-8-7(4-5-10(13)14)2-1-3-9(8)12/h1-3,11-12H,4-6H2,(H,13,14)
InChIKeyIZFIFPWUMYOFTJ-UHFFFAOYSA-N
XLogP0.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid (CID 44566952) is 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid is O=C(O)CCc1cccc(O)c1CO.
What is the InChIKey of 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is IZFIFPWUMYOFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-6-8-7(4-5-10(13)14)2-1-3-9(8)12/h1-3,11-12H,4-6H2,(H,13,14).
What are the key properties of 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid?
3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 196.20 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 44566952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).