3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid

C13H18O3 — CID 84687629

IUPAC3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
SMILESCc1ccc(C(C)C)c(CCC(=O)O)c1O
InChIInChI=1S/C13H18O3/c1-8(2)10-5-4-9(3)13(16)11(10)6-7-12(14)15/h4-5,8,16H,6-7H2,1-3H3,(H,14,15)
InChIKeyRZUGFFOYNVEZCQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.84
Rot. Bonds4

About 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid

3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid (PubChem CID 84687629) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
PubChem CID84687629
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
SMILESCc1ccc(C(C)C)c(CCC(=O)O)c1O
InChIInChI=1S/C13H18O3/c1-8(2)10-5-4-9(3)13(16)11(10)6-7-12(14)15/h4-5,8,16H,6-7H2,1-3H3,(H,14,15)
InChIKeyRZUGFFOYNVEZCQ-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)acetic acid
CID 84676017
2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84700094
3-(2-fluoro-6-hydroxy-3-methylphenyl)propanoic acid
CID 84668059
3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 84699462
3-(3-tert-butyl-2-hydroxy-6-methylphenyl)propanoic acid
CID 117345064
2-[(methoxyamino)methyl]-6-methyl-3-propan-2-ylphenol
CID 117299228
1-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)propan-2-one
CID 84674442
2-(2-hydroxyethyl)-3,6-di(propan-2-yl)phenol
CID 117318714
3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117379506
3-(4-hydroxy-2,3,5,6-tetramethylphenyl)propanoic acid
CID 23268445
2-ethyl-3-methyl-6-propan-2-ylphenol
CID 141031385
3-(2,6-dihydroxy-3-methylphenyl)-1-phenylpropan-1-one
CID 171615161

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid (CID 84687629) is 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid is Cc1ccc(C(C)C)c(CCC(=O)O)c1O.
What is the InChIKey of 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The InChIKey is RZUGFFOYNVEZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)10-5-4-9(3)13(16)11(10)6-7-12(14)15/h4-5,8,16H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 84687629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).