3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one

C16H20O3 — CID 81415943

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O3/c1-3-16(4-2)12(10-15(16)17)11-5-6-13-14(9-11)19-8-7-18-13/h5-6,9,12H,3-4,7-8,10H2,1-2H3
InChIKeyLSNQVEQLQXFKLA-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.32
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one (PubChem CID 81415943) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one
PubChem CID81415943
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O3/c1-3-16(4-2)12(10-15(16)17)11-5-6-13-14(9-11)19-8-7-18-13/h5-6,9,12H,3-4,7-8,10H2,1-2H3
InChIKeyLSNQVEQLQXFKLA-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine
CID 81417404
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 81416989
3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 82082678
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one
CID 66106342
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2,5-dione
CID 82622892
5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 82158646
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-iminoimidazolidin-2-one
CID 138390221
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
CID 79317475
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylmorpholine
CID 65101722
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
CID 116841966
[(1R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylcyclopropyl]methanamine
CID 178197766
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylcyclobutan-1-ol
CID 81416194

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one (CID 81415943) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one is CCC1(CC)C(=O)CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one?
The InChIKey is LSNQVEQLQXFKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-16(4-2)12(10-15(16)17)11-5-6-13-14(9-11)19-8-7-18-13/h5-6,9,12H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one has a molecular weight of 260.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one is sourced from PubChem (CID 81415943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).