5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H18O4 — CID 11637179

IUPAC5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2CCCCC2)C(=O)O1
InChIInChI=1S/C12H18O4/c1-12(2)15-10(13)9(11(14)16-12)8-6-4-3-5-7-8/h8-9H,3-7H2,1-2H3
InChIKeyAUPBYTVHJWRWKM-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.02
Rot. Bonds1

About 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione

5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 11637179) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID11637179
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2CCCCC2)C(=O)O1
InChIInChI=1S/C12H18O4/c1-12(2)15-10(13)9(11(14)16-12)8-6-4-3-5-7-8/h8-9H,3-7H2,1-2H3
InChIKeyAUPBYTVHJWRWKM-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 11637179) is 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C2CCCCC2)C(=O)O1.
What is the InChIKey of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AUPBYTVHJWRWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)15-10(13)9(11(14)16-12)8-6-4-3-5-7-8/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 226.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11637179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).