3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid

C15H22O4 — CID 117419964

IUPAC3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(C(C)C)c(C(C)(C)CC(=O)O)c1O
InChIInChI=1S/C15H22O4/c1-9(2)10-6-7-11(19-5)14(18)13(10)15(3,4)8-12(16)17/h6-7,9,18H,8H2,1-5H3,(H,16,17)
InChIKeyZZTGKJLWGUUUFM-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.28
Rot. Bonds5

About 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid

3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid (PubChem CID 117419964) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
PubChem CID117419964
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(C(C)C)c(C(C)(C)CC(=O)O)c1O
InChIInChI=1S/C15H22O4/c1-9(2)10-6-7-11(19-5)14(18)13(10)15(3,4)8-12(16)17/h6-7,9,18H,8H2,1-5H3,(H,16,17)
InChIKeyZZTGKJLWGUUUFM-UHFFFAOYSA-N
XLogP3.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethyl-2-hydroxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117415665
3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117379506
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
3-(3-methoxy-2-propan-2-yloxyphenyl)-3-methylbutanoic acid
CID 117419971
2-(hydroxymethyl)-6-methoxy-3-propan-2-ylphenol
CID 84666960
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340
3-ethyl-2-(2-hydroxypropan-2-yl)-6-methoxyphenol
CID 84677805
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid (CID 117419964) is 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid is COc1ccc(C(C)C)c(C(C)(C)CC(=O)O)c1O.
What is the InChIKey of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid?
The InChIKey is ZZTGKJLWGUUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)10-6-7-11(19-5)14(18)13(10)15(3,4)8-12(16)17/h6-7,9,18H,8H2,1-5H3,(H,16,17).
What are the key properties of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid?
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117419964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).