1-(1-methoxyethyl)azepan-2-one

C9H17NO2 — CID 20682625

IUPAC1-(1-methoxyethyl)azepan-2-one
SMILESCOC(C)N1CCCCCC1=O
InChIInChI=1S/C9H17NO2/c1-8(12-2)10-7-5-3-4-6-9(10)11/h8H,3-7H2,1-2H3
InChIKeyBFOVUPAMGKPDMK-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.38
Rot. Bonds2

About 1-(1-methoxyethyl)azepan-2-one

1-(1-methoxyethyl)azepan-2-one (PubChem CID 20682625) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(1-methoxyethyl)azepan-2-one.

Molecular Properties

Compound Name1-(1-methoxyethyl)azepan-2-one
PubChem CID20682625
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(1-methoxyethyl)azepan-2-one
SMILESCOC(C)N1CCCCCC1=O
InChIInChI=1S/C9H17NO2/c1-8(12-2)10-7-5-3-4-6-9(10)11/h8H,3-7H2,1-2H3
InChIKeyBFOVUPAMGKPDMK-UHFFFAOYSA-N
XLogP1.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyethyl)azepan-2-one?
The IUPAC name of 1-(1-methoxyethyl)azepan-2-one (CID 20682625) is 1-(1-methoxyethyl)azepan-2-one.
What is the SMILES notation for 1-(1-methoxyethyl)azepan-2-one?
The canonical SMILES for 1-(1-methoxyethyl)azepan-2-one is COC(C)N1CCCCCC1=O.
What is the InChIKey of 1-(1-methoxyethyl)azepan-2-one?
The InChIKey is BFOVUPAMGKPDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(12-2)10-7-5-3-4-6-9(10)11/h8H,3-7H2,1-2H3.
What are the key properties of 1-(1-methoxyethyl)azepan-2-one?
1-(1-methoxyethyl)azepan-2-one has a molecular weight of 171.24 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethyl)azepan-2-one is sourced from PubChem (CID 20682625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).