3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one

C17H22O3 — CID 170729376

IUPAC3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one
SMILESCCCCC1(CC)COc2c(ccc3c2CCC3=O)O1
InChIInChI=1S/C17H22O3/c1-3-5-10-17(4-2)11-19-16-13-6-8-14(18)12(13)7-9-15(16)20-17/h7,9H,3-6,8,10-11H2,1-2H3
InChIKeyXDBMABSKTFLTKF-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.93
Rot. Bonds4

About 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one

3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one (PubChem CID 170729376) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one
PubChem CID170729376
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one
SMILESCCCCC1(CC)COc2c(ccc3c2CCC3=O)O1
InChIInChI=1S/C17H22O3/c1-3-5-10-17(4-2)11-19-16-13-6-8-14(18)12(13)7-9-15(16)20-17/h7,9H,3-6,8,10-11H2,1-2H3
InChIKeyXDBMABSKTFLTKF-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one?
The IUPAC name of 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one (CID 170729376) is 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one.
What is the SMILES notation for 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one?
The canonical SMILES for 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one is CCCCC1(CC)COc2c(ccc3c2CCC3=O)O1.
What is the InChIKey of 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one?
The InChIKey is XDBMABSKTFLTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-5-10-17(4-2)11-19-16-13-6-8-14(18)12(13)7-9-15(16)20-17/h7,9H,3-6,8,10-11H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one?
3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one has a molecular weight of 274.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one is sourced from PubChem (CID 170729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).