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

C14H18O4 — CID 116873741

IUPAC1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
SMILESCOc1cc(C)c(C2(C(C)=O)COC2)cc1OC
InChIInChI=1S/C14H18O4/c1-9-5-12(16-3)13(17-4)6-11(9)14(10(2)15)7-18-8-14/h5-6H,7-8H2,1-4H3
InChIKeyNHTIBMKDBPQHSU-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.87
Rot. Bonds4

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

1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone (PubChem CID 116873741) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
PubChem CID116873741
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
SMILESCOc1cc(C)c(C2(C(C)=O)COC2)cc1OC
InChIInChI=1S/C14H18O4/c1-9-5-12(16-3)13(17-4)6-11(9)14(10(2)15)7-18-8-14/h5-6H,7-8H2,1-4H3
InChIKeyNHTIBMKDBPQHSU-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)oxetan-3-yl]ethanone
CID 116873715
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one
CID 116873839
1-[3-(2,5-difluoro-4-methoxyphenyl)oxetan-3-yl]ethanone
CID 116873775
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
ethyl 3-(2-methoxy-4,5-dimethylphenyl)oxetane-3-carboxylate
CID 116875799
2-amino-1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanol
CID 116874500
4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
CID 116873901
3-(4-methoxy-2,3,6-trimethylphenyl)oxetane-3-carboxamide
CID 116876229
methyl 2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]acetate
CID 116873446
2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]propanoic acid
CID 116872053
3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid
CID 116871795
3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
CID 116876485

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone?
The IUPAC name of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone (CID 116873741) is 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone.
What is the SMILES notation for 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone?
The canonical SMILES for 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone is COc1cc(C)c(C2(C(C)=O)COC2)cc1OC.
What is the InChIKey of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone?
The InChIKey is NHTIBMKDBPQHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-5-12(16-3)13(17-4)6-11(9)14(10(2)15)7-18-8-14/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone?
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone has a molecular weight of 250.29 g/mol, XLogP of 1.87, 4 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]ethanone is sourced from PubChem (CID 116873741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).