3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid

C12H16O4 — CID 117321762

IUPAC3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CO)c(O)c1)C(=O)O
InChIInChI=1S/C12H16O4/c1-12(2,11(15)16)6-8-3-4-9(7-13)10(14)5-8/h3-5,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeyGSLNJROZSKEALH-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.54
Rot. Bonds4

About 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid

3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117321762) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117321762
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CO)c(O)c1)C(=O)O
InChIInChI=1S/C12H16O4/c1-12(2,11(15)16)6-8-3-4-9(7-13)10(14)5-8/h3-5,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeyGSLNJROZSKEALH-UHFFFAOYSA-N
XLogP1.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117466889
3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117395219
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
CID 158706666
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal
CID 117278337
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117321762) is 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(CO)c(O)c1)C(=O)O.
What is the InChIKey of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is GSLNJROZSKEALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,11(15)16)6-8-3-4-9(7-13)10(14)5-8/h3-5,13-14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117321762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).