2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one

C17H31NO2 — CID 79051199

IUPAC2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one
SMILESCC(C)(C(=O)CCCC1CCCO1)N1CCCCCC1
InChIInChI=1S/C17H31NO2/c1-17(2,18-12-5-3-4-6-13-18)16(19)11-7-9-15-10-8-14-20-15/h15H,3-14H2,1-2H3
InChIKeyCPXXTEHRSCJYIN-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.56
Rot. Bonds6

About 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one

2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one (PubChem CID 79051199) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one
PubChem CID79051199
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one
SMILESCC(C)(C(=O)CCCC1CCCO1)N1CCCCCC1
InChIInChI=1S/C17H31NO2/c1-17(2,18-12-5-3-4-6-13-18)16(19)11-7-9-15-10-8-14-20-15/h15H,3-14H2,1-2H3
InChIKeyCPXXTEHRSCJYIN-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one (CID 79051199) is 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one is CC(C)(C(=O)CCCC1CCCO1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one?
The InChIKey is CPXXTEHRSCJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-17(2,18-12-5-3-4-6-13-18)16(19)11-7-9-15-10-8-14-20-15/h15H,3-14H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one?
2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one has a molecular weight of 281.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-6-(oxolan-2-yl)hexan-3-one is sourced from PubChem (CID 79051199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).