4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one

C16H22O3 — CID 116873901

IUPAC4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
SMILESCOc1cc(C)c(C2(CCC(C)=O)COC2)cc1C
InChIInChI=1S/C16H22O3/c1-11-8-15(18-4)12(2)7-14(11)16(9-19-10-16)6-5-13(3)17/h7-8H,5-6,9-10H2,1-4H3
InChIKeySLQMGNIUFKJGGE-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.95
Rot. Bonds5

About 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one

4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one (PubChem CID 116873901) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
PubChem CID116873901
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
SMILESCOc1cc(C)c(C2(CCC(C)=O)COC2)cc1C
InChIInChI=1S/C16H22O3/c1-11-8-15(18-4)12(2)7-14(11)16(9-19-10-16)6-5-13(3)17/h7-8H,5-6,9-10H2,1-4H3
InChIKeySLQMGNIUFKJGGE-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]acetate
CID 116873446
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one
CID 116873839
4-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]butan-2-one
CID 116873902
2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]propanoic acid
CID 116872053
3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
CID 116876485
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]methanol
CID 116829719
3-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]propan-1-amine
CID 116870043
ethyl 3-(2-methoxy-4,5-dimethylphenyl)oxetane-3-carboxylate
CID 116875799
1-[3-(2-methoxy-4,6-dimethylphenyl)oxetan-3-yl]propan-2-one
CID 116873850
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]hydrazine
CID 116876261

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one?
The IUPAC name of 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one (CID 116873901) is 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one.
What is the SMILES notation for 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one?
The canonical SMILES for 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one is COc1cc(C)c(C2(CCC(C)=O)COC2)cc1C.
What is the InChIKey of 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one?
The InChIKey is SLQMGNIUFKJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-8-15(18-4)12(2)7-14(11)16(9-19-10-16)6-5-13(3)17/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one?
4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one is sourced from PubChem (CID 116873901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).