2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane

C12H24O2 — CID 59096425

IUPAC2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane
SMILES[1H]C1(C(C)(C)C)OC(C(C)(C)C)OC([3H])([3H])C1([2H])[2H]
InChIInChI=1S/C12H24O2/c1-11(2,3)9-7-8-13-10(14-9)12(4,5)6/h9-10H,7-8H2,1-6H3/i7D2,8T2,9H
InChIKeyIQUQNUPBXKYJAQ-GNFZRUBUSA-N
MW206.35 g/mol
LogP3.21
Rot. Bonds

About 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane

2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane (PubChem CID 59096425) has the molecular formula C12H24O2 and a molecular weight of 206.35 g/mol. Its IUPAC name is 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane.

Molecular Properties

Compound Name2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane
PubChem CID59096425
Molecular FormulaC12H24O2
Molecular Weight206.35 g/mol
Exact Mass206.21
IUPAC Name2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane
SMILES[1H]C1(C(C)(C)C)OC(C(C)(C)C)OC([3H])([3H])C1([2H])[2H]
InChIInChI=1S/C12H24O2/c1-11(2,3)9-7-8-13-10(14-9)12(4,5)6/h9-10H,7-8H2,1-6H3/i7D2,8T2,9H
InChIKeyIQUQNUPBXKYJAQ-GNFZRUBUSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane?
The IUPAC name of 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane (CID 59096425) is 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane.
What is the SMILES notation for 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane?
The canonical SMILES for 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane is [1H]C1(C(C)(C)C)OC(C(C)(C)C)OC([3H])([3H])C1([2H])[2H].
What is the InChIKey of 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane?
The InChIKey is IQUQNUPBXKYJAQ-GNFZRUBUSA-N. The full InChI is InChI=1S/C12H24O2/c1-11(2,3)9-7-8-13-10(14-9)12(4,5)6/h9-10H,7-8H2,1-6H3/i7D2,8T2,9H.
What are the key properties of 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane?
2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane has a molecular weight of 206.35 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane is sourced from PubChem (CID 59096425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).