3-[2-(2-methoxyethoxy)ethyl]azepan-2-one

C11H21NO3 — CID 104679615

IUPAC3-[2-(2-methoxyethoxy)ethyl]azepan-2-one
SMILESCOCCOCCC1CCCCNC1=O
InChIInChI=1S/C11H21NO3/c1-14-8-9-15-7-5-10-4-2-3-6-12-11(10)13/h10H,2-9H2,1H3,(H,12,13)
InChIKeyWIRFUSZBGRJOBS-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.96
Rot. Bonds6

About 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one

3-[2-(2-methoxyethoxy)ethyl]azepan-2-one (PubChem CID 104679615) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethyl]azepan-2-one
PubChem CID104679615
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-[2-(2-methoxyethoxy)ethyl]azepan-2-one
SMILESCOCCOCCC1CCCCNC1=O
InChIInChI=1S/C11H21NO3/c1-14-8-9-15-7-5-10-4-2-3-6-12-11(10)13/h10H,2-9H2,1H3,(H,12,13)
InChIKeyWIRFUSZBGRJOBS-UHFFFAOYSA-N
XLogP0.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-one
CID 104679374
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]cyclopentan-1-one
CID 104563945
3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine-2,6-dione
CID 104567454
3-[2-(trifluoromethoxy)ethyl]azepan-2-one
CID 104679592
3-[2-hydroxy-3-(2-methoxyethoxy)propyl]piperidin-2-one
CID 106993166
(3S)-3-(methoxymethyl)piperidin-2-one
CID 54226516
3-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 104679704
2-(2-methoxyethoxy)-N-(2-oxoazepan-3-yl)acetamide
CID 103614914
methyl (2-oxoazepan-3-yl)methyl carbonate
CID 139614843
3-[2-(2-methylpropoxy)ethyl]pyrrolidin-2-one
CID 106460167
3-(3-methylbut-3-enyl)azepan-2-one
CID 114477837
3-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
CID 155054751

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one (CID 104679615) is 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one is COCCOCCC1CCCCNC1=O.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one?
The InChIKey is WIRFUSZBGRJOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-14-8-9-15-7-5-10-4-2-3-6-12-11(10)13/h10H,2-9H2,1H3,(H,12,13).
What are the key properties of 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one?
3-[2-(2-methoxyethoxy)ethyl]azepan-2-one has a molecular weight of 215.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethyl]azepan-2-one is sourced from PubChem (CID 104679615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).