7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one

C12H20O3 — CID 165483805

IUPAC7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one
SMILESCOCC(=O)C1CCCCC(C)(C)C1=O
InChIInChI=1S/C12H20O3/c1-12(2)7-5-4-6-9(11(12)14)10(13)8-15-3/h9H,4-8H2,1-3H3
InChIKeyDZOYOKAMJNMSOG-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.99
Rot. Bonds3

About 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one

7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one (PubChem CID 165483805) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one
PubChem CID165483805
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one
SMILESCOCC(=O)C1CCCCC(C)(C)C1=O
InChIInChI=1S/C12H20O3/c1-12(2)7-5-4-6-9(11(12)14)10(13)8-15-3/h9H,4-8H2,1-3H3
InChIKeyDZOYOKAMJNMSOG-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-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

Related Compounds

7-butanoyl-2,2-dimethylcycloheptan-1-one
CID 165474349
3-propanoylspiro[4.5]decan-4-one
CID 131115323
1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone
CID 55269904
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
2-methoxy-1-(oxan-2-yl)ethanone
CID 115783401
trans-(1S,2R)-2-(methoxymethyl)-1-methylcyclohexan-1-ol
CID 178196610
6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one
CID 130128340
2-methoxy-1-(1-methoxycyclopentyl)ethanone
CID 104610256
1-(1-aminocyclopentyl)-2-methoxyethanone
CID 116558746
6-[[3-methoxypropyl(methyl)amino]methyl]-2,2-dimethylcyclohexan-1-one
CID 79853251
1-[(2-methoxyacetyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295410
1-(2-ethylcyclohexyl)-3-methoxypropan-2-one
CID 79417158

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one?
The IUPAC name of 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one (CID 165483805) is 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one.
What is the SMILES notation for 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one?
The canonical SMILES for 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one is COCC(=O)C1CCCCC(C)(C)C1=O.
What is the InChIKey of 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one?
The InChIKey is DZOYOKAMJNMSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2)7-5-4-6-9(11(12)14)10(13)8-15-3/h9H,4-8H2,1-3H3.
What are the key properties of 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one?
7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one is sourced from PubChem (CID 165483805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).