bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate

C8H19O4P — CID 169438675

IUPACbis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate
SMILES[2H]C([2H])([2H])C([2H])(COP(=O)(O)OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H19O4P/c1-7(2)5-11-13(9,10)12-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,10)/i1D3,2D3,3D3,4D3,7D,8D
InChIKeyPVQVJLCMPNEFPM-GLHILRGCSA-N
MW224.30 g/mol
LogP2.43
Rot. Bonds10

About bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate

bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate (PubChem CID 169438675) has the molecular formula C8H19O4P and a molecular weight of 224.30 g/mol. Its IUPAC name is bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate
PubChem CID169438675
Molecular FormulaC8H19O4P
Molecular Weight224.30 g/mol
Exact Mass224.19
IUPAC Namebis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate
SMILES[2H]C([2H])([2H])C([2H])(COP(=O)(O)OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H19O4P/c1-7(2)5-11-13(9,10)12-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,10)/i1D3,2D3,3D3,4D3,7D,8D
InChIKeyPVQVJLCMPNEFPM-GLHILRGCSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate
CID 169445617
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
bis(2,3,3-trifluoropropyl) hydrogen phosphate
CID 159316002
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
CID 175855975
CID 175855975
bis(2,2-difluoroethyl) hydrogen phosphate;N-propan-2-ylpropan-2-amine
CID 118073235
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
CID 89473518
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] propanoate
CID 137319661
CID 131878530
CID 131878530
diethyl hydrogen phosphate;scandium
CID 54607585

Frequently Asked Questions

What is the IUPAC name of bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate?
The IUPAC name of bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate (CID 169438675) is bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate.
What is the SMILES notation for bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate?
The canonical SMILES for bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate is [2H]C([2H])([2H])C([2H])(COP(=O)(O)OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate?
The InChIKey is PVQVJLCMPNEFPM-GLHILRGCSA-N. The full InChI is InChI=1S/C8H19O4P/c1-7(2)5-11-13(9,10)12-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,10)/i1D3,2D3,3D3,4D3,7D,8D.
What are the key properties of bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate?
bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate has a molecular weight of 224.30 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate is sourced from PubChem (CID 169438675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).