3-methoxy-3-methylazepan-2-one

C8H15NO2 — CID 89257718

IUPAC3-methoxy-3-methylazepan-2-one
SMILESCOC1(C)CCCCNC1=O
InChIInChI=1S/C8H15NO2/c1-8(11-2)5-3-4-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)
InChIKeyKTXDKUBHJUSSMU-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.69
Rot. Bonds1

About 3-methoxy-3-methylazepan-2-one

3-methoxy-3-methylazepan-2-one (PubChem CID 89257718) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-methoxy-3-methylazepan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methylazepan-2-one
PubChem CID89257718
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-methoxy-3-methylazepan-2-one
SMILESCOC1(C)CCCCNC1=O
InChIInChI=1S/C8H15NO2/c1-8(11-2)5-3-4-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)
InChIKeyKTXDKUBHJUSSMU-UHFFFAOYSA-N
XLogP0.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methoxy-3-methylazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylazepan-2-one?
The IUPAC name of 3-methoxy-3-methylazepan-2-one (CID 89257718) is 3-methoxy-3-methylazepan-2-one.
What is the SMILES notation for 3-methoxy-3-methylazepan-2-one?
The canonical SMILES for 3-methoxy-3-methylazepan-2-one is COC1(C)CCCCNC1=O.
What is the InChIKey of 3-methoxy-3-methylazepan-2-one?
The InChIKey is KTXDKUBHJUSSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-8(11-2)5-3-4-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10).
What are the key properties of 3-methoxy-3-methylazepan-2-one?
3-methoxy-3-methylazepan-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylazepan-2-one is sourced from PubChem (CID 89257718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).