3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid

C11H14O5 — CID 153427175

IUPAC3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid
SMILESCOc1c(O)ccc(CCC(=O)O)c1CO
InChIInChI=1S/C11H14O5/c1-16-11-8(6-12)7(2-4-9(11)13)3-5-10(14)15/h2,4,12-13H,3,5-6H2,1H3,(H,14,15)
InChIKeyNLUVYSKYHNDEHL-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.91
Rot. Bonds5

About 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid

3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid (PubChem CID 153427175) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid
PubChem CID153427175
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid
SMILESCOc1c(O)ccc(CCC(=O)O)c1CO
InChIInChI=1S/C11H14O5/c1-16-11-8(6-12)7(2-4-9(11)13)3-5-10(14)15/h2,4,12-13H,3,5-6H2,1H3,(H,14,15)
InChIKeyNLUVYSKYHNDEHL-UHFFFAOYSA-N
XLogP0.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic 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

3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid
CID 153427168
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-ethyl-2-methoxy-4-propylphenol
CID 67547848
3-(2,3-dichloro-4-hydroxyphenyl)propanoic acid
CID 123409299
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid (CID 153427175) is 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid is COc1c(O)ccc(CCC(=O)O)c1CO.
What is the InChIKey of 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid?
The InChIKey is NLUVYSKYHNDEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-16-11-8(6-12)7(2-4-9(11)13)3-5-10(14)15/h2,4,12-13H,3,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid?
3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 153427175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).