1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane

C21H47O6P3 — CID 23081759

IUPAC1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane
SMILESCC(C)P(=O)(OCC(COP(=O)(C(C)C)C(C)C)OP(=O)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H47O6P3/c1-15(2)28(22,16(3)4)25-13-21(27-30(24,19(9)10)20(11)12)14-26-29(23,17(5)6)18(7)8/h15-21H,13-14H2,1-12H3
InChIKeyDMGFBWBFNWYCTF-UHFFFAOYSA-N
MW488.52 g/mol
LogP7.69
Rot. Bonds14

About 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane

1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane (PubChem CID 23081759) has the molecular formula C21H47O6P3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane.

Molecular Properties

Compound Name1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane
PubChem CID23081759
Molecular FormulaC21H47O6P3
Molecular Weight488.52 g/mol
Exact Mass488.26
IUPAC Name1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane
SMILESCC(C)P(=O)(OCC(COP(=O)(C(C)C)C(C)C)OP(=O)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H47O6P3/c1-15(2)28(22,16(3)4)25-13-21(27-30(24,19(9)10)20(11)12)14-26-29(23,17(5)6)18(7)8/h15-21H,13-14H2,1-12H3
InChIKeyDMGFBWBFNWYCTF-UHFFFAOYSA-N
XLogP7.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane?
The IUPAC name of 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane (CID 23081759) is 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane.
What is the SMILES notation for 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane?
The canonical SMILES for 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane is CC(C)P(=O)(OCC(COP(=O)(C(C)C)C(C)C)OP(=O)(C(C)C)C(C)C)C(C)C.
What is the InChIKey of 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane?
The InChIKey is DMGFBWBFNWYCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47O6P3/c1-15(2)28(22,16(3)4)25-13-21(27-30(24,19(9)10)20(11)12)14-26-29(23,17(5)6)18(7)8/h15-21H,13-14H2,1-12H3.
What are the key properties of 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane?
1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane has a molecular weight of 488.52 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane is sourced from PubChem (CID 23081759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).