3-ethoxy-3-methoxyazepan-2-one

C9H17NO3 — CID 161106247

IUPAC3-ethoxy-3-methoxyazepan-2-one
SMILESCCOC1(OC)CCCCNC1=O
InChIInChI=1S/C9H17NO3/c1-3-13-9(12-2)6-4-5-7-10-8(9)11/h3-7H2,1-2H3,(H,10,11)
InChIKeyQKOFMELOCMGDKX-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.67
Rot. Bonds3

About 3-ethoxy-3-methoxyazepan-2-one

3-ethoxy-3-methoxyazepan-2-one (PubChem CID 161106247) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-ethoxy-3-methoxyazepan-2-one.

Molecular Properties

Compound Name3-ethoxy-3-methoxyazepan-2-one
PubChem CID161106247
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-ethoxy-3-methoxyazepan-2-one
SMILESCCOC1(OC)CCCCNC1=O
InChIInChI=1S/C9H17NO3/c1-3-13-9(12-2)6-4-5-7-10-8(9)11/h3-7H2,1-2H3,(H,10,11)
InChIKeyQKOFMELOCMGDKX-UHFFFAOYSA-N
XLogP0.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-methoxyazepan-2-one?
The IUPAC name of 3-ethoxy-3-methoxyazepan-2-one (CID 161106247) is 3-ethoxy-3-methoxyazepan-2-one.
What is the SMILES notation for 3-ethoxy-3-methoxyazepan-2-one?
The canonical SMILES for 3-ethoxy-3-methoxyazepan-2-one is CCOC1(OC)CCCCNC1=O.
What is the InChIKey of 3-ethoxy-3-methoxyazepan-2-one?
The InChIKey is QKOFMELOCMGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-13-9(12-2)6-4-5-7-10-8(9)11/h3-7H2,1-2H3,(H,10,11).
What are the key properties of 3-ethoxy-3-methoxyazepan-2-one?
3-ethoxy-3-methoxyazepan-2-one has a molecular weight of 187.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-methoxyazepan-2-one is sourced from PubChem (CID 161106247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).