1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one

C15H20O4 — CID 116873839

IUPAC1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one
SMILESCOc1cc(C)c(C2(CC(C)=O)COC2)cc1OC
InChIInChI=1S/C15H20O4/c1-10-5-13(17-3)14(18-4)6-12(10)15(7-11(2)16)8-19-9-15/h5-6H,7-9H2,1-4H3
InChIKeyBODBHNHYIVMHBL-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.26
Rot. Bonds5

About 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one

1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one (PubChem CID 116873839) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one
PubChem CID116873839
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one
SMILESCOc1cc(C)c(C2(CC(C)=O)COC2)cc1OC
InChIInChI=1S/C15H20O4/c1-10-5-13(17-3)14(18-4)6-12(10)15(7-11(2)16)8-19-9-15/h5-6H,7-9H2,1-4H3
InChIKeyBODBHNHYIVMHBL-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]acetate
CID 116873446
4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
CID 116873901
1-[3-(2-methoxy-4,6-dimethylphenyl)oxetan-3-yl]propan-2-one
CID 116873850
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
1-[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]propan-2-one
CID 116873879
[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]methanol
CID 116829719
2-amino-1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanol
CID 116874500
1-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propan-2-one
CID 116873822
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
ethyl 3-(2-methoxy-4,5-dimethylphenyl)oxetane-3-carboxylate
CID 116875799
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-[3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)oxetan-3-yl]ethanone
CID 116873715

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one?
The IUPAC name of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one (CID 116873839) is 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one.
What is the SMILES notation for 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one?
The canonical SMILES for 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one is COc1cc(C)c(C2(CC(C)=O)COC2)cc1OC.
What is the InChIKey of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one?
The InChIKey is BODBHNHYIVMHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-5-13(17-3)14(18-4)6-12(10)15(7-11(2)16)8-19-9-15/h5-6H,7-9H2,1-4H3.
What are the key properties of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one?
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one has a molecular weight of 264.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one is sourced from PubChem (CID 116873839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).