[3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate

C13H16O4 — CID 166695311

IUPAC[3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate
SMILESCOc1cc(C2(OC(C)=O)COC2)ccc1C
InChIInChI=1S/C13H16O4/c1-9-4-5-11(6-12(9)15-3)13(7-16-8-13)17-10(2)14/h4-6H,7-8H2,1-3H3
InChIKeyNBTIAMUGDZWYBX-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.79
Rot. Bonds3

About [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate

[3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate (PubChem CID 166695311) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate.

Molecular Properties

Compound Name[3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate
PubChem CID166695311
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate
SMILESCOc1cc(C2(OC(C)=O)COC2)ccc1C
InChIInChI=1S/C13H16O4/c1-9-4-5-11(6-12(9)15-3)13(7-16-8-13)17-10(2)14/h4-6H,7-8H2,1-3H3
InChIKeyNBTIAMUGDZWYBX-UHFFFAOYSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate?
The IUPAC name of [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate (CID 166695311) is [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate.
What is the SMILES notation for [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate?
The canonical SMILES for [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate is COc1cc(C2(OC(C)=O)COC2)ccc1C.
What is the InChIKey of [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate?
The InChIKey is NBTIAMUGDZWYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-4-5-11(6-12(9)15-3)13(7-16-8-13)17-10(2)14/h4-6H,7-8H2,1-3H3.
What are the key properties of [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate?
[3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-4-methylphenyl)oxetan-3-yl] acetate is sourced from PubChem (CID 166695311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).