3-(2-methoxy-4,6-dimethylphenyl)butanoic acid

C13H18O3 — CID 596127

IUPAC3-(2-methoxy-4,6-dimethylphenyl)butanoic acid
SMILESCOc1cc(C)cc(C)c1C(C)CC(=O)O
InChIInChI=1S/C13H18O3/c1-8-5-9(2)13(11(6-8)16-4)10(3)7-12(14)15/h5-6,10H,7H2,1-4H3,(H,14,15)
InChIKeyYBCBIBWNUMZCNL-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.89
Rot. Bonds4

About 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid

3-(2-methoxy-4,6-dimethylphenyl)butanoic acid (PubChem CID 596127) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4,6-dimethylphenyl)butanoic acid
PubChem CID596127
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-methoxy-4,6-dimethylphenyl)butanoic acid
SMILESCOc1cc(C)cc(C)c1C(C)CC(=O)O
InChIInChI=1S/C13H18O3/c1-8-5-9(2)13(11(6-8)16-4)10(3)7-12(14)15/h5-6,10H,7H2,1-4H3,(H,14,15)
InChIKeyYBCBIBWNUMZCNL-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid?
The IUPAC name of 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid (CID 596127) is 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid is COc1cc(C)cc(C)c1C(C)CC(=O)O.
What is the InChIKey of 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid?
The InChIKey is YBCBIBWNUMZCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-5-9(2)13(11(6-8)16-4)10(3)7-12(14)15/h5-6,10H,7H2,1-4H3,(H,14,15).
What are the key properties of 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid?
3-(2-methoxy-4,6-dimethylphenyl)butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 596127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).