3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one

C15H29NO — CID 150923722

IUPAC3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one
SMILESCCC(C)(C)N1CCCCC(C(C)(C)C)C1=O
InChIInChI=1S/C15H29NO/c1-7-15(5,6)16-11-9-8-10-12(13(16)17)14(2,3)4/h12H,7-11H2,1-6H3
InChIKeyLEONWZASLHNFBK-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.85
Rot. Bonds2

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

3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one (PubChem CID 150923722) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one
PubChem CID150923722
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one
SMILESCCC(C)(C)N1CCCCC(C(C)(C)C)C1=O
InChIInChI=1S/C15H29NO/c1-7-15(5,6)16-11-9-8-10-12(13(16)17)14(2,3)4/h12H,7-11H2,1-6H3
InChIKeyLEONWZASLHNFBK-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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one?
The IUPAC name of 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one (CID 150923722) is 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one.
What is the SMILES notation for 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one?
The canonical SMILES for 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one is CCC(C)(C)N1CCCCC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one?
The InChIKey is LEONWZASLHNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-7-15(5,6)16-11-9-8-10-12(13(16)17)14(2,3)4/h12H,7-11H2,1-6H3.
What are the key properties of 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one?
3-tert-butyl-1-(2-methylbutan-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 3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one is sourced from PubChem (CID 150923722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).