5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one

C15H27NO2 — CID 64866734

IUPAC5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one
SMILESCCC(=O)C(C)N1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C15H27NO2/c1-6-13(17)11(2)16-10-9-12(15(3,4)5)7-8-14(16)18/h11-12H,6-10H2,1-5H3
InChIKeyRUDYOTJGAFQATH-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.03
Rot. Bonds3

About 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one

5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one (PubChem CID 64866734) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one
PubChem CID64866734
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one
SMILESCCC(=O)C(C)N1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C15H27NO2/c1-6-13(17)11(2)16-10-9-12(15(3,4)5)7-8-14(16)18/h11-12H,6-10H2,1-5H3
InChIKeyRUDYOTJGAFQATH-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one?
The IUPAC name of 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one (CID 64866734) is 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one.
What is the SMILES notation for 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one?
The canonical SMILES for 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one is CCC(=O)C(C)N1CCC(C(C)(C)C)CCC1=O.
What is the InChIKey of 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one?
The InChIKey is RUDYOTJGAFQATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-6-13(17)11(2)16-10-9-12(15(3,4)5)7-8-14(16)18/h11-12H,6-10H2,1-5H3.
What are the key properties of 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one?
5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one has a molecular weight of 253.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one is sourced from PubChem (CID 64866734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).