2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane

C12H20O3 — CID 11413206

IUPAC2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(CC2CO2)COC(C)(C)OC1
InChIInChI=1S/C12H20O3/c1-4-5-12(6-10-7-13-10)8-14-11(2,3)15-9-12/h4,10H,1,5-9H2,2-3H3
InChIKeyKBOKGCGYRJJJFP-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.12
Rot. Bonds4

About 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane

2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane (PubChem CID 11413206) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane
PubChem CID11413206
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(CC2CO2)COC(C)(C)OC1
InChIInChI=1S/C12H20O3/c1-4-5-12(6-10-7-13-10)8-14-11(2,3)15-9-12/h4,10H,1,5-9H2,2-3H3
InChIKeyKBOKGCGYRJJJFP-UHFFFAOYSA-N
XLogP2.12
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane?
The IUPAC name of 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane (CID 11413206) is 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane?
The canonical SMILES for 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane is C=CCC1(CC2CO2)COC(C)(C)OC1.
What is the InChIKey of 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane?
The InChIKey is KBOKGCGYRJJJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-12(6-10-7-13-10)8-14-11(2,3)15-9-12/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane?
2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane has a molecular weight of 212.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 11413206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).