1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol

C4H10O — CID 13000132

IUPAC1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol
SMILES[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3
InChIKeyDKGAVHZHDRPRBM-WFGJKAKNSA-N
MW80.16 g/mol
LogP0.78
Rot. Bonds

About 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol

1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol (PubChem CID 13000132) has the molecular formula C4H10O and a molecular weight of 80.16 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol
PubChem CID13000132
Molecular FormulaC4H10O
Molecular Weight80.16 g/mol
Exact Mass80.11
IUPAC Name1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol
SMILES[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3
InChIKeyDKGAVHZHDRPRBM-WFGJKAKNSA-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 ≤ 50080.16
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-methylpropan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol (CID 13000132) is 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol is [2H]C([2H])([2H])C(C)(O)C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol?
The InChIKey is DKGAVHZHDRPRBM-WFGJKAKNSA-N. The full InChI is InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3.
What are the key properties of 1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol?
1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-ol has a molecular weight of 80.16 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-methylpropan-2-ol is sourced from PubChem (CID 13000132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).