5-methyl-1-(2-methylpropyl)azepan-4-one

C11H21NO — CID 174742016

IUPAC5-methyl-1-(2-methylpropyl)azepan-4-one
SMILESCC(C)CN1CCC(=O)C(C)CC1
InChIInChI=1S/C11H21NO/c1-9(2)8-12-6-4-10(3)11(13)5-7-12/h9-10H,4-8H2,1-3H3
InChIKeyRNKBNTMJBDNVET-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.94
Rot. Bonds2

About 5-methyl-1-(2-methylpropyl)azepan-4-one

5-methyl-1-(2-methylpropyl)azepan-4-one (PubChem CID 174742016) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 5-methyl-1-(2-methylpropyl)azepan-4-one.

Molecular Properties

Compound Name5-methyl-1-(2-methylpropyl)azepan-4-one
PubChem CID174742016
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name5-methyl-1-(2-methylpropyl)azepan-4-one
SMILESCC(C)CN1CCC(=O)C(C)CC1
InChIInChI=1S/C11H21NO/c1-9(2)8-12-6-4-10(3)11(13)5-7-12/h9-10H,4-8H2,1-3H3
InChIKeyRNKBNTMJBDNVET-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylpropyl)azepan-4-one?
The IUPAC name of 5-methyl-1-(2-methylpropyl)azepan-4-one (CID 174742016) is 5-methyl-1-(2-methylpropyl)azepan-4-one.
What is the SMILES notation for 5-methyl-1-(2-methylpropyl)azepan-4-one?
The canonical SMILES for 5-methyl-1-(2-methylpropyl)azepan-4-one is CC(C)CN1CCC(=O)C(C)CC1.
What is the InChIKey of 5-methyl-1-(2-methylpropyl)azepan-4-one?
The InChIKey is RNKBNTMJBDNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)8-12-6-4-10(3)11(13)5-7-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-methyl-1-(2-methylpropyl)azepan-4-one?
5-methyl-1-(2-methylpropyl)azepan-4-one has a molecular weight of 183.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylpropyl)azepan-4-one is sourced from PubChem (CID 174742016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).