1-(4-heptoxybutyl)azepan-2-one

C17H33NO2 — CID 3086979

IUPAC1-(4-heptoxybutyl)azepan-2-one
SMILESCCCCCCCOCCCCN1CCCCCC1=O
InChIInChI=1S/C17H33NO2/c1-2-3-4-5-10-15-20-16-11-9-14-18-13-8-6-7-12-17(18)19/h2-16H2,1H3
InChIKeyRGXYETTVSYYCIZ-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.16
Rot. Bonds11

About 1-(4-heptoxybutyl)azepan-2-one

1-(4-heptoxybutyl)azepan-2-one (PubChem CID 3086979) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-(4-heptoxybutyl)azepan-2-one.

Molecular Properties

Compound Name1-(4-heptoxybutyl)azepan-2-one
PubChem CID3086979
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name1-(4-heptoxybutyl)azepan-2-one
SMILESCCCCCCCOCCCCN1CCCCCC1=O
InChIInChI=1S/C17H33NO2/c1-2-3-4-5-10-15-20-16-11-9-14-18-13-8-6-7-12-17(18)19/h2-16H2,1H3
InChIKeyRGXYETTVSYYCIZ-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.16
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-(4-heptoxybutyl)azepan-2-one?
The IUPAC name of 1-(4-heptoxybutyl)azepan-2-one (CID 3086979) is 1-(4-heptoxybutyl)azepan-2-one.
What is the SMILES notation for 1-(4-heptoxybutyl)azepan-2-one?
The canonical SMILES for 1-(4-heptoxybutyl)azepan-2-one is CCCCCCCOCCCCN1CCCCCC1=O.
What is the InChIKey of 1-(4-heptoxybutyl)azepan-2-one?
The InChIKey is RGXYETTVSYYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-2-3-4-5-10-15-20-16-11-9-14-18-13-8-6-7-12-17(18)19/h2-16H2,1H3.
What are the key properties of 1-(4-heptoxybutyl)azepan-2-one?
1-(4-heptoxybutyl)azepan-2-one has a molecular weight of 283.46 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptoxybutyl)azepan-2-one is sourced from PubChem (CID 3086979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).