5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one

C12H21NO3 — CID 7157415

IUPAC5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one
SMILESCOC(C/N=C1\CC(=O)CC(C)(C)C1)OC
InChIInChI=1S/C12H21NO3/c1-12(2)6-9(5-10(14)7-12)13-8-11(15-3)16-4/h11H,5-8H2,1-4H3/b13-9+
InChIKeyULECXAUMRJKUML-UKTHLTGXSA-N
MW227.30 g/mol
LogP1.83
Rot. Bonds4

About 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one

5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one (PubChem CID 7157415) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one
PubChem CID7157415
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one
SMILESCOC(C/N=C1\CC(=O)CC(C)(C)C1)OC
InChIInChI=1S/C12H21NO3/c1-12(2)6-9(5-10(14)7-12)13-8-11(15-3)16-4/h11H,5-8H2,1-4H3/b13-9+
InChIKeyULECXAUMRJKUML-UKTHLTGXSA-N
XLogP1.83
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-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 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one (CID 7157415) is 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one is COC(C/N=C1\CC(=O)CC(C)(C)C1)OC.
What is the InChIKey of 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one?
The InChIKey is ULECXAUMRJKUML-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2)6-9(5-10(14)7-12)13-8-11(15-3)16-4/h11H,5-8H2,1-4H3/b13-9+.
What are the key properties of 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one?
5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one has a molecular weight of 227.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethoxyethylimino)-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 7157415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).