2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione

C11H16O3 — CID 107430834

IUPAC2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCOC=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O3/c1-4-14-7-8-9(12)5-11(2,3)6-10(8)13/h7H,4-6H2,1-3H3
InChIKeyBJXVCIQYRGDCLI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione

2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 107430834) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID107430834
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCOC=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O3/c1-4-14-7-8-9(12)5-11(2,3)6-10(8)13/h7H,4-6H2,1-3H3
InChIKeyBJXVCIQYRGDCLI-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-2-methylidenecyclohexane-1,3-dione
CID 12554809
5-Isopropenyloxymethylene-3,3-dimethyl-cyclohexanone
CID 606492
2-(1-Ethoxyethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 129886158
2-(Ethoxymethylidene)-4-methylcyclohexan-1-one
CID 63708988
(5E)-5-[(Isopropenyloxy)methylene]-3,3-dimethylcyclohexanone
CID 5375341
(5Z)-3,3-dimethyl-5-(prop-1-en-2-yloxymethylidene)cyclohexan-1-one
CID 12087101
2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione
CID 13218031
2-(Hydroxymethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 4419917
(6E)-2,2-dimethyl-6-(propan-2-yloxymethylidene)cyclohexan-1-one
CID 12389588
(4,4-Dimethyl-2,6-dioxocyclohexylidene)methanolate
CID 18740294
(6Z)-6-(isopropoxymethylene)-2,2-dimethylcyclohexanone
CID 24976596
3,5-Ditert-butylpyran-4-one
CID 59066336

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione (CID 107430834) is 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione is CCOC=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is BJXVCIQYRGDCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-7-8-9(12)5-11(2,3)6-10(8)13/h7H,4-6H2,1-3H3.
What are the key properties of 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione?
2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 107430834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).