5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione

C12H18O4 — CID 118947222

IUPAC5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione
SMILESCCC1(C2CCCCC2)C(=O)OCOC1=O
InChIInChI=1S/C12H18O4/c1-2-12(9-6-4-3-5-7-9)10(13)15-8-16-11(12)14/h9H,2-8H2,1H3
InChIKeyLDFRTURSRAZTTQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.02
Rot. Bonds2

About 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione

5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione (PubChem CID 118947222) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione
PubChem CID118947222
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione
SMILESCCC1(C2CCCCC2)C(=O)OCOC1=O
InChIInChI=1S/C12H18O4/c1-2-12(9-6-4-3-5-7-9)10(13)15-8-16-11(12)14/h9H,2-8H2,1H3
InChIKeyLDFRTURSRAZTTQ-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-methylcyclohexane-1,1-dicarboxylate
CID 272780
Dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate
CID 164680757
2,2-Dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione
CID 12269683
Dimethyl 2-methylcyclohexane-1,1-dicarboxylate
CID 102051617
Dimethyl 2-(1-cyclohexylethyl)propanedioate
CID 118088641
Bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate
CID 59552225
Bis(methoxymethyl) 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1,1-dicarboxylate
CID 59552235
Dimethyl cyclohexylpropanedioate
CID 2793740
5-(Cyclohexanecarbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 13803675
Dimethyl 2-(cyclohexylmethyl)-2-methylpropanedioate
CID 135043834
3-Cyclohexyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 11587045
5-Cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11637179

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione (CID 118947222) is 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione is CCC1(C2CCCCC2)C(=O)OCOC1=O.
What is the InChIKey of 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione?
The InChIKey is LDFRTURSRAZTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-12(9-6-4-3-5-7-9)10(13)15-8-16-11(12)14/h9H,2-8H2,1H3.
What are the key properties of 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione?
5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione has a molecular weight of 226.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118947222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).