1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane

C4H10O — CID 2723971

IUPAC1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane
SMILES[2H]OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3,3D3,5D
InChIKeyDKGAVHZHDRPRBM-SGLLWXCUSA-N
MW84.18 g/mol
LogP0.78
Rot. Bonds

About 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane

1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane (PubChem CID 2723971) has the molecular formula C4H10O and a molecular weight of 84.18 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane
PubChem CID2723971
Molecular FormulaC4H10O
Molecular Weight84.18 g/mol
Exact Mass84.14
IUPAC Name1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane
SMILES[2H]OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3,3D3,5D
InChIKeyDKGAVHZHDRPRBM-SGLLWXCUSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane?
The IUPAC name of 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane (CID 2723971) is 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane.
What is the SMILES notation for 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane?
The canonical SMILES for 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane is [2H]OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane?
The InChIKey is DKGAVHZHDRPRBM-SGLLWXCUSA-N. The full InChI is InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3,3D3,5D.
What are the key properties of 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane?
1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane has a molecular weight of 84.18 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane is sourced from PubChem (CID 2723971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).