1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one

C17H33NO2Si — CID 56945454

IUPAC1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCCC1/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H33NO2Si/c1-7-16(19)18-13-10-8-9-11-15(18)12-14-20-21(5,6)17(2,3)4/h12,14-15H,7-11,13H2,1-6H3/b14-12+
InChIKeyIYGBMOFXESNXNX-WYMLVPIESA-N
MW311.54 g/mol
LogP4.70
Rot. Bonds4

About 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one

1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one (PubChem CID 56945454) has the molecular formula C17H33NO2Si and a molecular weight of 311.54 g/mol. Its IUPAC name is 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one
PubChem CID56945454
Molecular FormulaC17H33NO2Si
Molecular Weight311.54 g/mol
Exact Mass311.23
IUPAC Name1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCCC1/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H33NO2Si/c1-7-16(19)18-13-10-8-9-11-15(18)12-14-20-21(5,6)17(2,3)4/h12,14-15H,7-11,13H2,1-6H3/b14-12+
InChIKeyIYGBMOFXESNXNX-WYMLVPIESA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethenylazocan-1-yl)propan-1-one
CID 132518905
ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
CID 142269082
1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
1-(2-prop-2-enylazepan-1-yl)propan-1-one
CID 56945571
1-(cyclohexanecarbonyl)pyrrolidine-2-carbaldehyde
CID 146358075
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
1-propanoylpiperidine-2-carboxamide
CID 60717244
1-[2-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 130621072

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one?
The IUPAC name of 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one (CID 56945454) is 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one is CCC(=O)N1CCCCCC1/C=C/O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one?
The InChIKey is IYGBMOFXESNXNX-WYMLVPIESA-N. The full InChI is InChI=1S/C17H33NO2Si/c1-7-16(19)18-13-10-8-9-11-15(18)12-14-20-21(5,6)17(2,3)4/h12,14-15H,7-11,13H2,1-6H3/b14-12+.
What are the key properties of 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one?
1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one has a molecular weight of 311.54 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]azepan-1-yl]propan-1-one is sourced from PubChem (CID 56945454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).