1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one

C15H29NO — CID 90987431

IUPAC1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one
SMILESCC(N1CCCCCC1=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C15H29NO/c1-12(15(5,6)14(2,3)4)16-11-9-7-8-10-13(16)17/h12H,7-11H2,1-6H3
InChIKeyJRWUCIXQRDGXRH-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.85
Rot. Bonds2

About 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one

1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one (PubChem CID 90987431) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one.

Molecular Properties

Compound Name1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one
PubChem CID90987431
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one
SMILESCC(N1CCCCCC1=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C15H29NO/c1-12(15(5,6)14(2,3)4)16-11-9-7-8-10-13(16)17/h12H,7-11H2,1-6H3
InChIKeyJRWUCIXQRDGXRH-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-propan-2-ylazonan-2-one
CID 101216305
methane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolidin-2-one
CID 161431067
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
acetylene;1-propan-2-ylpyrrolidin-2-one
CID 178109061
1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
CID 158398209
1-(1-amino-2,2,2-trichloroethyl)azepan-2-one
CID 130154873
1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one
CID 90701433
1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
CID 139182076
1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 104550452
2-amino-2-(2-oxoazepan-1-yl)acetaldehyde
CID 88766977
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193
2,2-dimethylpropyl 3-(2-oxopiperidin-1-yl)butanoate
CID 102564061

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one?
The IUPAC name of 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one (CID 90987431) is 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one.
What is the SMILES notation for 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one?
The canonical SMILES for 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one is CC(N1CCCCCC1=O)C(C)(C)C(C)(C)C.
What is the InChIKey of 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one?
The InChIKey is JRWUCIXQRDGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-12(15(5,6)14(2,3)4)16-11-9-7-8-10-13(16)17/h12H,7-11H2,1-6H3.
What are the key properties of 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one?
1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one has a molecular weight of 239.40 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one is sourced from PubChem (CID 90987431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).