3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid

C13H18O3 — CID 59163131

IUPAC3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C)c(C(C)(C)CC(=O)O)c1O
InChIInChI=1S/C13H18O3/c1-8-5-6-9(2)12(16)11(8)13(3,4)7-10(14)15/h5-6,16H,7H2,1-4H3,(H,14,15)
InChIKeyRNGSTYLSWNDVGH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.76
Rot. Bonds3

About 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid

3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 59163131) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
PubChem CID59163131
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C)c(C(C)(C)CC(=O)O)c1O
InChIInChI=1S/C13H18O3/c1-8-5-6-9(2)12(16)11(8)13(3,4)7-10(14)15/h5-6,16H,7H2,1-4H3,(H,14,15)
InChIKeyRNGSTYLSWNDVGH-UHFFFAOYSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117379506
3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid
CID 81432278
2-(1-hydroxy-2-methylpropan-2-yl)-3,6-dimethylphenol
CID 117284763
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(3-ethyl-2-hydroxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117415665
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
CID 117462487
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631
3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
CID 117373977

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid (CID 59163131) is 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid is Cc1ccc(C)c(C(C)(C)CC(=O)O)c1O.
What is the InChIKey of 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is RNGSTYLSWNDVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-5-6-9(2)12(16)11(8)13(3,4)7-10(14)15/h5-6,16H,7H2,1-4H3,(H,14,15).
What are the key properties of 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid?
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 59163131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).