2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one

C14H27NO2 — CID 114854025

IUPAC2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one
SMILESCOCCCC(=O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C14H27NO2/c1-14(2,13(16)9-8-12-17-3)15-10-6-4-5-7-11-15/h4-12H2,1-3H3
InChIKeyXPMBABVIADEGFX-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.64
Rot. Bonds6

About 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one

2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one (PubChem CID 114854025) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one
PubChem CID114854025
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one
SMILESCOCCCC(=O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C14H27NO2/c1-14(2,13(16)9-8-12-17-3)15-10-6-4-5-7-11-15/h4-12H2,1-3H3
InChIKeyXPMBABVIADEGFX-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-2-methylundecan-3-one
CID 79050742
1-methoxy-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79568260
2-methyl-2-pyrrolidin-1-ylundecan-3-one
CID 79056598
1-methoxy-5-methyl-5-morpholin-4-ylheptan-4-one
CID 114854047
7-methoxy-2,2-dimethylheptan-3-one
CID 58592140
5-ethyl-5-hydroxy-1-methoxyheptan-4-one
CID 103446928
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid
CID 62535285
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836
1,8-dimethoxyoctane-4,5-dione
CID 139993978
1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol
CID 114854804
7,7,7-trifluoro-2-methyl-2-morpholin-4-ylheptan-3-one
CID 113326846

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one?
The IUPAC name of 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one (CID 114854025) is 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one.
What is the SMILES notation for 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one?
The canonical SMILES for 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one is COCCCC(=O)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one?
The InChIKey is XPMBABVIADEGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-14(2,13(16)9-8-12-17-3)15-10-6-4-5-7-11-15/h4-12H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one?
2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one has a molecular weight of 241.37 g/mol, XLogP of 2.64, 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)-6-methoxy-2-methylhexan-3-one is sourced from PubChem (CID 114854025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).