3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid

C12H16O3 — CID 57437403

IUPAC3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
SMILESCc1cc(CO)cc(C)c1CCC(=O)O
InChIInChI=1S/C12H16O3/c1-8-5-10(7-13)6-9(2)11(8)3-4-12(14)15/h5-6,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyAIJAUQSBCHRMEO-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.81
Rot. Bonds4

About 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid

3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid (PubChem CID 57437403) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
PubChem CID57437403
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
SMILESCc1cc(CO)cc(C)c1CCC(=O)O
InChIInChI=1S/C12H16O3/c1-8-5-10(7-13)6-9(2)11(8)3-4-12(14)15/h5-6,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyAIJAUQSBCHRMEO-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
CID 132775164
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
3-(1,4,6-trimethyl-2-oxo-3-pyridinyl)propanoic acid
CID 82526228
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid
CID 171022213
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
CID 57437406
N-[4-(hydroxymethyl)-2,6-dimethylphenyl]acetamide
CID 168944592
3-(1,7-dimethyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl)propanoic acid
CID 96594752
3-[3,5-dimethyl-4-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
CID 88681507

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid (CID 57437403) is 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid is Cc1cc(CO)cc(C)c1CCC(=O)O.
What is the InChIKey of 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid?
The InChIKey is AIJAUQSBCHRMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-5-10(7-13)6-9(2)11(8)3-4-12(14)15/h5-6,13H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid?
3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid is sourced from PubChem (CID 57437403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).