3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid

C13H16O4 — CID 116871795

IUPAC3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid
SMILESCOc1cc(C)cc(C)c1C1(C(=O)O)COC1
InChIInChI=1S/C13H16O4/c1-8-4-9(2)11(10(5-8)16-3)13(12(14)15)6-17-7-13/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyBPPPCOUTAYRKNN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.66
Rot. Bonds3

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

3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid (PubChem CID 116871795) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid
PubChem CID116871795
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid
SMILESCOc1cc(C)cc(C)c1C1(C(=O)O)COC1
InChIInChI=1S/C13H16O4/c1-8-4-9(2)11(10(5-8)16-3)13(12(14)15)6-17-7-13/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyBPPPCOUTAYRKNN-UHFFFAOYSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-methoxy-4,6-dimethylphenyl)oxetan-3-yl]propan-2-one
CID 116873850
methyl 1-(2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylate
CID 116964011
3-(2-methoxy-4,6-dimethylphenyl)-N-methyloxetan-3-amine
CID 116872794
1-(4-hydroxy-2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344763
3-(4-methoxy-2,3,6-trimethylphenyl)oxetane-3-carboxamide
CID 116876229
[3-[(2-methoxy-4,6-dimethylphenyl)methyl]oxetan-3-yl]methanol
CID 116930388
4-(2,4,6-trimethylphenyl)piperidine-4-carboxylic acid
CID 82086541
3-(2,4,6-trimethoxyphenyl)oxetane-3-carboxamide
CID 116876194
2-[3-(2-methoxy-4,6-dimethylphenyl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116869938
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
2-[3-(2-methoxy-4,6-dimethylphenyl)oxetan-3-yl]pyrrolidine
CID 116870822

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid (CID 116871795) is 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid is COc1cc(C)cc(C)c1C1(C(=O)O)COC1.
What is the InChIKey of 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid?
The InChIKey is BPPPCOUTAYRKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-4-9(2)11(10(5-8)16-3)13(12(14)15)6-17-7-13/h4-5H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid?
3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116871795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).