5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane

C15H28Br2O4 — CID 158430543

IUPAC5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane
SMILESCC1(C)OCC(CBr)(CBr)CO1.CC1CCOC(C)(C)O1
InChIInChI=1S/C8H14Br2O2.C7H14O2/c1-7(2)11-5-8(3-9,4-10)6-12-7;1-6-4-5-8-7(2,3)9-6/h3-6H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyHBPJBPNIABZBGP-UHFFFAOYSA-N
MW432.19 g/mol
LogP4.09
Rot. Bonds2

About 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane

5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane (PubChem CID 158430543) has the molecular formula C15H28Br2O4 and a molecular weight of 432.19 g/mol. Its IUPAC name is 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane
PubChem CID158430543
Molecular FormulaC15H28Br2O4
Molecular Weight432.19 g/mol
Exact Mass430.04
IUPAC Name5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane
SMILESCC1(C)OCC(CBr)(CBr)CO1.CC1CCOC(C)(C)O1
InChIInChI=1S/C8H14Br2O2.C7H14O2/c1-7(2)11-5-8(3-9,4-10)6-12-7;1-6-4-5-8-7(2,3)9-6/h3-6H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyHBPJBPNIABZBGP-UHFFFAOYSA-N
XLogP4.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane?
The IUPAC name of 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane (CID 158430543) is 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane.
What is the SMILES notation for 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane?
The canonical SMILES for 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane is CC1(C)OCC(CBr)(CBr)CO1.CC1CCOC(C)(C)O1.
What is the InChIKey of 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane?
The InChIKey is HBPJBPNIABZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2O2.C7H14O2/c1-7(2)11-5-8(3-9,4-10)6-12-7;1-6-4-5-8-7(2,3)9-6/h3-6H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane?
5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane has a molecular weight of 432.19 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane is sourced from PubChem (CID 158430543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).