2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one

C24H39NO2 — CID 123444910

IUPAC2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one
SMILESCCCCC1(CC)C2CCN(C(=O)C(C)C)C2=CC(=O)C2CCCCCC21
InChIInChI=1S/C24H39NO2/c1-5-7-14-24(6-2)19-12-10-8-9-11-18(19)22(26)16-21-20(24)13-15-25(21)23(27)17(3)4/h16-20H,5-15H2,1-4H3
InChIKeyHBLQRQGBIFFDTR-UHFFFAOYSA-N
MW373.58 g/mol
LogP5.74
Rot. Bonds5

About 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one

2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one (PubChem CID 123444910) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one.

Molecular Properties

Compound Name2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one
PubChem CID123444910
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one
SMILESCCCCC1(CC)C2CCN(C(=O)C(C)C)C2=CC(=O)C2CCCCCC21
InChIInChI=1S/C24H39NO2/c1-5-7-14-24(6-2)19-12-10-8-9-11-18(19)22(26)16-21-20(24)13-15-25(21)23(27)17(3)4/h16-20H,5-15H2,1-4H3
InChIKeyHBLQRQGBIFFDTR-UHFFFAOYSA-N
XLogP5.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one with MolForge

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Related Compounds

6-Acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one
CID 154987210
4-Tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one
CID 167219853
2-(4-Methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one
CID 144882804
2-[(E)-1-cyclobutyl-1-oxopent-2-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882827

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one?
The IUPAC name of 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one (CID 123444910) is 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one.
What is the SMILES notation for 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one?
The canonical SMILES for 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one is CCCCC1(CC)C2CCN(C(=O)C(C)C)C2=CC(=O)C2CCCCCC21.
What is the InChIKey of 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one?
The InChIKey is HBLQRQGBIFFDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO2/c1-5-7-14-24(6-2)19-12-10-8-9-11-18(19)22(26)16-21-20(24)13-15-25(21)23(27)17(3)4/h16-20H,5-15H2,1-4H3.
What are the key properties of 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one?
2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one has a molecular weight of 373.58 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one is sourced from PubChem (CID 123444910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).