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

C12H27O4P — CID 169445617

IUPACtris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate
SMILES[2H]C([2H])([2H])C([2H])(COP(=O)(OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,10D,11D,12D
InChIKeyHRKAMJBPFPHCSD-BHXXUPBMSA-N
MW287.45 g/mol
LogP4.11
Rot. Bonds15

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

tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate (PubChem CID 169445617) has the molecular formula C12H27O4P and a molecular weight of 287.45 g/mol. Its IUPAC name is tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate.

Molecular Properties

Compound Nametris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate
PubChem CID169445617
Molecular FormulaC12H27O4P
Molecular Weight287.45 g/mol
Exact Mass287.30
IUPAC Nametris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate
SMILES[2H]C([2H])([2H])C([2H])(COP(=O)(OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,10D,11D,12D
InChIKeyHRKAMJBPFPHCSD-BHXXUPBMSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] hydrogen phosphate
CID 169438675
tris[(2R)-2-chloropropyl] phosphate
CID 91865019
tris(2-methoxypropyl) phosphate
CID 88697262
bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192
[(2R)-2,3-dibromopropyl] bis[(2S)-2,3-dibromopropyl] phosphate
CID 25021510
tris[(2R)-2,3-dibromopropyl] phosphate
CID 76964191
bis(2-bromopropyl) 2-chloropropyl phosphate
CID 71364134
bis(2-chloropropyl) propyl phosphate
CID 142724190
2-methylpropyl dipropan-2-yl phosphate
CID 10728615
[(2R)-2,3-dihydroxypropyl] diethyl phosphate
CID 101018748
bis(2-methylpropyl) pentyl phosphate
CID 54560421
ethyl bis(2-heptylundecyl) phosphate
CID 10963237

Frequently Asked Questions

What is the IUPAC name of tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate?
The IUPAC name of tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate (CID 169445617) is tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate.
What is the SMILES notation for tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate?
The canonical SMILES for tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate is [2H]C([2H])([2H])C([2H])(COP(=O)(OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate?
The InChIKey is HRKAMJBPFPHCSD-BHXXUPBMSA-N. The full InChI is InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,10D,11D,12D.
What are the key properties of tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate?
tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate has a molecular weight of 287.45 g/mol, XLogP of 4.11, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate is sourced from PubChem (CID 169445617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).