8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one

C17H27NO2 — CID 144882937

IUPAC8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
SMILESCC/C(=C(/C)C(C)=O)N1CCC2(CCC(C)CC2)C1=O
InChIInChI=1S/C17H27NO2/c1-5-15(13(3)14(4)19)18-11-10-17(16(18)20)8-6-12(2)7-9-17/h12H,5-11H2,1-4H3/b15-13+
InChIKeyQGYGDQKSGCWLDI-FYWRMAATSA-N
MW277.41 g/mol
LogP3.69
Rot. Bonds3

About 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one

8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one (PubChem CID 144882937) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
PubChem CID144882937
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
SMILESCC/C(=C(/C)C(C)=O)N1CCC2(CCC(C)CC2)C1=O
InChIInChI=1S/C17H27NO2/c1-5-15(13(3)14(4)19)18-11-10-17(16(18)20)8-6-12(2)7-9-17/h12H,5-11H2,1-4H3/b15-13+
InChIKeyQGYGDQKSGCWLDI-FYWRMAATSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-2-pentanoyl-3-(1-pyrrolidinyl)-2-cyclohexen-1-one
CID 5192558
2-Butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 613184
3-Butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
CID 23402591
4-Butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
CID 23402607
5,6-Ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
CID 23552343
6,7-Ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
CID 23552346
6,7-Ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
CID 23592074
2-(2-Methyl-3-oxocyclohexen-1-yl)-2-azaspiro[4.5]decane-1,8-dione
CID 118234496
CID 144882836
CID 144882836
2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882861
CID 144882904
CID 144882904
Ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide
CID 144882933

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one (CID 144882937) is 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one is CC/C(=C(/C)C(C)=O)N1CCC2(CCC(C)CC2)C1=O.
What is the InChIKey of 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is QGYGDQKSGCWLDI-FYWRMAATSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-15(13(3)14(4)19)18-11-10-17(16(18)20)8-6-12(2)7-9-17/h12H,5-11H2,1-4H3/b15-13+.
What are the key properties of 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one?
8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 144882937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).