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

C12H23NO3 — CID 103416667

IUPAC3-[3-(2-methoxyethoxy)propyl]azepan-2-one
SMILESCOCCOCCCC1CCCCNC1=O
InChIInChI=1S/C12H23NO3/c1-15-9-10-16-8-4-6-11-5-2-3-7-13-12(11)14/h11H,2-10H2,1H3,(H,13,14)
InChIKeyUUUVLEGJRGRJRA-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.35
Rot. Bonds7

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

3-[3-(2-methoxyethoxy)propyl]azepan-2-one (PubChem CID 103416667) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[3-(2-methoxyethoxy)propyl]azepan-2-one.

Molecular Properties

Compound Name3-[3-(2-methoxyethoxy)propyl]azepan-2-one
PubChem CID103416667
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[3-(2-methoxyethoxy)propyl]azepan-2-one
SMILESCOCCOCCCC1CCCCNC1=O
InChIInChI=1S/C12H23NO3/c1-15-9-10-16-8-4-6-11-5-2-3-7-13-12(11)14/h11H,2-10H2,1H3,(H,13,14)
InChIKeyUUUVLEGJRGRJRA-UHFFFAOYSA-N
XLogP1.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyethoxy)propyl]azepan-2-one?
The IUPAC name of 3-[3-(2-methoxyethoxy)propyl]azepan-2-one (CID 103416667) is 3-[3-(2-methoxyethoxy)propyl]azepan-2-one.
What is the SMILES notation for 3-[3-(2-methoxyethoxy)propyl]azepan-2-one?
The canonical SMILES for 3-[3-(2-methoxyethoxy)propyl]azepan-2-one is COCCOCCCC1CCCCNC1=O.
What is the InChIKey of 3-[3-(2-methoxyethoxy)propyl]azepan-2-one?
The InChIKey is UUUVLEGJRGRJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-15-9-10-16-8-4-6-11-5-2-3-7-13-12(11)14/h11H,2-10H2,1H3,(H,13,14).
What are the key properties of 3-[3-(2-methoxyethoxy)propyl]azepan-2-one?
3-[3-(2-methoxyethoxy)propyl]azepan-2-one has a molecular weight of 229.32 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethoxy)propyl]azepan-2-one is sourced from PubChem (CID 103416667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).