2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one

C11H18O4 — CID 15230098

IUPAC2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one
SMILESCOC(OC)C(=O)C1CCCC(C)C1=O
InChIInChI=1S/C11H18O4/c1-7-5-4-6-8(9(7)12)10(13)11(14-2)15-3/h7-8,11H,4-6H2,1-3H3
InChIKeyWUZQLGJLFOFMMC-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.18
Rot. Bonds4

About 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one

2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one (PubChem CID 15230098) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one
PubChem CID15230098
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one
SMILESCOC(OC)C(=O)C1CCCC(C)C1=O
InChIInChI=1S/C11H18O4/c1-7-5-4-6-8(9(7)12)10(13)11(14-2)15-3/h7-8,11H,4-6H2,1-3H3
InChIKeyWUZQLGJLFOFMMC-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one?
The IUPAC name of 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one (CID 15230098) is 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one.
What is the SMILES notation for 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one?
The canonical SMILES for 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one is COC(OC)C(=O)C1CCCC(C)C1=O.
What is the InChIKey of 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one?
The InChIKey is WUZQLGJLFOFMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7-5-4-6-8(9(7)12)10(13)11(14-2)15-3/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one?
2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one is sourced from PubChem (CID 15230098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).