2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid

C12H16O4 — CID 21120243

IUPAC2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-9(12(14)15)6-8-4-5-10(13)11(7-8)16-2/h4-5,7,9,13H,3,6H2,1-2H3,(H,14,15)
InChIKeyKDRROKARUGLNKL-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.05
Rot. Bonds5

About 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid

2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid (PubChem CID 21120243) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
PubChem CID21120243
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-9(12(14)15)6-8-4-5-10(13)11(7-8)16-2/h4-5,7,9,13H,3,6H2,1-2H3,(H,14,15)
InChIKeyKDRROKARUGLNKL-UHFFFAOYSA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
2-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
CID 68625712

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid (CID 21120243) is 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid is CCC(Cc1ccc(O)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid?
The InChIKey is KDRROKARUGLNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-9(12(14)15)6-8-4-5-10(13)11(7-8)16-2/h4-5,7,9,13H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid?
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 21120243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).