1-(azepan-1-yl)-4-methoxybutan-1-one

C11H21NO2 — CID 112729047

IUPAC1-(azepan-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-14-10-6-7-11(13)12-8-4-2-3-5-9-12/h2-10H2,1H3
InChIKeyTVNQQQYOKGVBPZ-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.82
Rot. Bonds4

About 1-(azepan-1-yl)-4-methoxybutan-1-one

1-(azepan-1-yl)-4-methoxybutan-1-one (PubChem CID 112729047) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-methoxybutan-1-one
PubChem CID112729047
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-(azepan-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-14-10-6-7-11(13)12-8-4-2-3-5-9-12/h2-10H2,1H3
InChIKeyTVNQQQYOKGVBPZ-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(azepan-1-yl)-4-methoxybutan-1-one (CID 112729047) is 1-(azepan-1-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-4-methoxybutan-1-one is COCCCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-methoxybutan-1-one?
The InChIKey is TVNQQQYOKGVBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-14-10-6-7-11(13)12-8-4-2-3-5-9-12/h2-10H2,1H3.
What are the key properties of 1-(azepan-1-yl)-4-methoxybutan-1-one?
1-(azepan-1-yl)-4-methoxybutan-1-one has a molecular weight of 199.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 112729047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).