3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol

C9H12O — CID 90472227

IUPAC3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol
SMILES[2H]c1c(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])c(O)c1C([2H])([2H])[2H]
InChIInChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3/i1D3,2D3,3D3,4D,5D
InChIKeyBPRYUXCVCCNUFE-JXCHDVSKSA-N
MW147.26 g/mol
LogP2.32
Rot. Bonds3

About 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol

3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol (PubChem CID 90472227) has the molecular formula C9H12O and a molecular weight of 147.26 g/mol. Its IUPAC name is 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol.

Molecular Properties

Compound Name3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol
PubChem CID90472227
Molecular FormulaC9H12O
Molecular Weight147.26 g/mol
Exact Mass147.16
IUPAC Name3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol
SMILES[2H]c1c(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])c(O)c1C([2H])([2H])[2H]
InChIInChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3/i1D3,2D3,3D3,4D,5D
InChIKeyBPRYUXCVCCNUFE-JXCHDVSKSA-N
XLogP2.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol?
The IUPAC name of 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol (CID 90472227) is 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol.
What is the SMILES notation for 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol?
The canonical SMILES for 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol is [2H]c1c(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])c(O)c1C([2H])([2H])[2H].
What is the InChIKey of 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol?
The InChIKey is BPRYUXCVCCNUFE-JXCHDVSKSA-N. The full InChI is InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3/i1D3,2D3,3D3,4D,5D.
What are the key properties of 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol?
3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol has a molecular weight of 147.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dideuterio-2,4,6-tris(trideuteriomethyl)phenol is sourced from PubChem (CID 90472227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).