azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one

C36H66ClN3O6Si2 — CID 158304184

IUPACazepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one
SMILESC=CCC(=O)Cl.C=CCC(=O)N1CCCCCC1=O.C[SiH](C)C.C[Si](C)(C)CCCC(=O)N1CCCCCC1=O.O=C1CCCCCN1
InChIInChI=1S/C13H25NO2Si.C10H15NO2.C6H11NO.C4H5ClO.C3H10Si/c1-17(2,3)11-7-9-13(16)14-10-6-4-5-8-12(14)15;1-2-6-9(12)11-8-5-3-4-7-10(11)13;8-6-4-2-1-3-5-7-6;1-2-3-4(5)6;1-4(2)3/h4-11H2,1-3H3;2H,1,3-8H2;1-5H2,(H,7,8);2H,1,3H2;4H,1-3H3
InChIKeyGMWKQFGHVKWLSV-UHFFFAOYSA-N
MW728.56 g/mol
LogP7.63
Rot. Bonds8

About azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one

azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one (PubChem CID 158304184) has the molecular formula C36H66ClN3O6Si2 and a molecular weight of 728.56 g/mol. Its IUPAC name is azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one.

Molecular Properties

Compound Nameazepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one
PubChem CID158304184
Molecular FormulaC36H66ClN3O6Si2
Molecular Weight728.56 g/mol
Exact Mass727.42
IUPAC Nameazepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one
SMILESC=CCC(=O)Cl.C=CCC(=O)N1CCCCCC1=O.C[SiH](C)C.C[Si](C)(C)CCCC(=O)N1CCCCCC1=O.O=C1CCCCCN1
InChIInChI=1S/C13H25NO2Si.C10H15NO2.C6H11NO.C4H5ClO.C3H10Si/c1-17(2,3)11-7-9-13(16)14-10-6-4-5-8-12(14)15;1-2-6-9(12)11-8-5-3-4-7-10(11)13;8-6-4-2-1-3-5-7-6;1-2-3-4(5)6;1-4(2)3/h4-11H2,1-3H3;2H,1,3-8H2;1-5H2,(H,7,8);2H,1,3H2;4H,1-3H3
InChIKeyGMWKQFGHVKWLSV-UHFFFAOYSA-N
XLogP7.63
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.56
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-nonadec-18-enoylazepan-2-one
CID 19855822
1,8-bis(2-oxoazepan-1-yl)octane-1,8-dione
CID 19994069
azepan-2-one;2-oxopyrrolidine-1-carboxylic acid
CID 175269631
1-methylpiperidin-2-one;piperidin-2-one
CID 137374388
azepan-2-one;butan-2-one
CID 174586665
10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate
CID 102017745
but-3-enoic acid;ethene;pyrrolidin-2-one
CID 157363555
1-decanoylpyrrolidin-2-one
CID 11021000
2-oxo-N-[6-[[8-oxo-8-(2-oxoazepan-1-yl)octyl]amino]hexyl]azepane-1-carboxamide
CID 159625600
azepan-2-one;ethane
CID 91592472
azepan-2-one;cyclohexane
CID 70248400
azocan-2-one
CID 12657

Frequently Asked Questions

What is the IUPAC name of azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one?
The IUPAC name of azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one (CID 158304184) is azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one.
What is the SMILES notation for azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one?
The canonical SMILES for azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one is C=CCC(=O)Cl.C=CCC(=O)N1CCCCCC1=O.C[SiH](C)C.C[Si](C)(C)CCCC(=O)N1CCCCCC1=O.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one?
The InChIKey is GMWKQFGHVKWLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2Si.C10H15NO2.C6H11NO.C4H5ClO.C3H10Si/c1-17(2,3)11-7-9-13(16)14-10-6-4-5-8-12(14)15;1-2-6-9(12)11-8-5-3-4-7-10(11)13;8-6-4-2-1-3-5-7-6;1-2-3-4(5)6;1-4(2)3/h4-11H2,1-3H3;2H,1,3-8H2;1-5H2,(H,7,8);2H,1,3H2;4H,1-3H3.
What are the key properties of azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one?
azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one has a molecular weight of 728.56 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;1-but-3-enoylazepan-2-one;but-3-enoyl chloride;trimethylsilane;1-(4-trimethylsilylbutanoyl)azepan-2-one is sourced from PubChem (CID 158304184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).