2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione

C14H22O4 — CID 151591645

IUPAC2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione
SMILESCCC1(CC)CCC(C2OC(=O)CC(=O)O2)CC1
InChIInChI=1S/C14H22O4/c1-3-14(4-2)7-5-10(6-8-14)13-17-11(15)9-12(16)18-13/h10,13H,3-9H2,1-2H3
InChIKeyQIPXEHIQIWDJKU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.80
Rot. Bonds3

About 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione

2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione (PubChem CID 151591645) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione
PubChem CID151591645
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione
SMILESCCC1(CC)CCC(C2OC(=O)CC(=O)O2)CC1
InChIInChI=1S/C14H22O4/c1-3-14(4-2)7-5-10(6-8-14)13-17-11(15)9-12(16)18-13/h10,13H,3-9H2,1-2H3
InChIKeyQIPXEHIQIWDJKU-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.80
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 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione (CID 151591645) is 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione is CCC1(CC)CCC(C2OC(=O)CC(=O)O2)CC1.
What is the InChIKey of 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione?
The InChIKey is QIPXEHIQIWDJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-14(4-2)7-5-10(6-8-14)13-17-11(15)9-12(16)18-13/h10,13H,3-9H2,1-2H3.
What are the key properties of 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione?
2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione has a molecular weight of 254.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-diethylcyclohexyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 151591645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).