6-methyl-8-propyl-1,5-benzodioxepin-3-one

C13H16O3 — CID 170163025

IUPAC6-methyl-8-propyl-1,5-benzodioxepin-3-one
SMILESCCCc1cc(C)c2c(c1)OCC(=O)CO2
InChIInChI=1S/C13H16O3/c1-3-4-10-5-9(2)13-12(6-10)15-7-11(14)8-16-13/h5-6H,3-4,7-8H2,1-2H3
InChIKeyFQJPKCWGJSAFRU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.29
Rot. Bonds2

About 6-methyl-8-propyl-1,5-benzodioxepin-3-one

6-methyl-8-propyl-1,5-benzodioxepin-3-one (PubChem CID 170163025) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-methyl-8-propyl-1,5-benzodioxepin-3-one.

Molecular Properties

Compound Name6-methyl-8-propyl-1,5-benzodioxepin-3-one
PubChem CID170163025
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name6-methyl-8-propyl-1,5-benzodioxepin-3-one
SMILESCCCc1cc(C)c2c(c1)OCC(=O)CO2
InChIInChI=1S/C13H16O3/c1-3-4-10-5-9(2)13-12(6-10)15-7-11(14)8-16-13/h5-6H,3-4,7-8H2,1-2H3
InChIKeyFQJPKCWGJSAFRU-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methyl-8-propyl-1,5-benzodioxepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-propyl-1,5-benzodioxepin-3-one?
The IUPAC name of 6-methyl-8-propyl-1,5-benzodioxepin-3-one (CID 170163025) is 6-methyl-8-propyl-1,5-benzodioxepin-3-one.
What is the SMILES notation for 6-methyl-8-propyl-1,5-benzodioxepin-3-one?
The canonical SMILES for 6-methyl-8-propyl-1,5-benzodioxepin-3-one is CCCc1cc(C)c2c(c1)OCC(=O)CO2.
What is the InChIKey of 6-methyl-8-propyl-1,5-benzodioxepin-3-one?
The InChIKey is FQJPKCWGJSAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-10-5-9(2)13-12(6-10)15-7-11(14)8-16-13/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 6-methyl-8-propyl-1,5-benzodioxepin-3-one?
6-methyl-8-propyl-1,5-benzodioxepin-3-one has a molecular weight of 220.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-propyl-1,5-benzodioxepin-3-one is sourced from PubChem (CID 170163025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).