1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol

C6H14O2 — CID 12985040

IUPAC1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol
SMILES[2H]C([2H])([2H])C(O)(C([2H])([2H])[2H])C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyIVDFJHOHABJVEH-MGKWXGLJSA-N
MW130.25 g/mol
LogP0.53
Rot. Bonds5

About 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol

1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol (PubChem CID 12985040) has the molecular formula C6H14O2 and a molecular weight of 130.25 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol.

Molecular Properties

Compound Name1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol
PubChem CID12985040
Molecular FormulaC6H14O2
Molecular Weight130.25 g/mol
Exact Mass130.17
IUPAC Name1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol
SMILES[2H]C([2H])([2H])C(O)(C([2H])([2H])[2H])C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyIVDFJHOHABJVEH-MGKWXGLJSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol?
The IUPAC name of 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol (CID 12985040) is 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol.
What is the SMILES notation for 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol?
The canonical SMILES for 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol is [2H]C([2H])([2H])C(O)(C([2H])([2H])[2H])C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol?
The InChIKey is IVDFJHOHABJVEH-MGKWXGLJSA-N. The full InChI is InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3/i1D3,2D3,3D3,4D3.
What are the key properties of 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol?
1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol has a molecular weight of 130.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexadeuterio-2,3-bis(trideuteriomethyl)butane-2,3-diol is sourced from PubChem (CID 12985040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).