3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

C15H23NO2 — CID 11970585

IUPAC3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
SMILESCCC1(C2=CC(=O)CCC2)CCCCN(C)C1=O
InChIInChI=1S/C15H23NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h11H,3-10H2,1-2H3
InChIKeyPHWHMJKWJICNLX-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.70
Rot. Bonds2

About 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one (PubChem CID 11970585) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
PubChem CID11970585
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
SMILESCCC1(C2=CC(=O)CCC2)CCCCN(C)C1=O
InChIInChI=1S/C15H23NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h11H,3-10H2,1-2H3
InChIKeyPHWHMJKWJICNLX-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The IUPAC name of 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one (CID 11970585) is 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one.
What is the SMILES notation for 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The canonical SMILES for 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one is CCC1(C2=CC(=O)CCC2)CCCCN(C)C1=O.
What is the InChIKey of 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The InChIKey is PHWHMJKWJICNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h11H,3-10H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one has a molecular weight of 249.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one is sourced from PubChem (CID 11970585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).