bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium

C16H28O9P3+ — CID 175516484

IUPACbis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium
SMILESCC(C)OP(=O)(C#CO[P+](=O)OC#CP(=O)(OC(C)C)OC(C)C)OC(C)C
InChIInChI=1S/C16H28O9P3/c1-13(2)22-27(18,23-14(3)4)11-9-20-26(17)21-10-12-28(19,24-15(5)6)25-16(7)8/h13-16H,1-8H3/q+1
InChIKeyJHZJWLYUGZDWRO-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.60
Rot. Bonds10

About bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium

bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium (PubChem CID 175516484) has the molecular formula C16H28O9P3+ and a molecular weight of 457.31 g/mol. Its IUPAC name is bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium
PubChem CID175516484
Molecular FormulaC16H28O9P3+
Molecular Weight457.31 g/mol
Exact Mass457.09
IUPAC Namebis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium
SMILESCC(C)OP(=O)(C#CO[P+](=O)OC#CP(=O)(OC(C)C)OC(C)C)OC(C)C
InChIInChI=1S/C16H28O9P3/c1-13(2)22-27(18,23-14(3)4)11-9-20-26(17)21-10-12-28(19,24-15(5)6)25-16(7)8/h13-16H,1-8H3/q+1
InChIKeyJHZJWLYUGZDWRO-UHFFFAOYSA-N
XLogP5.60
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium?
The IUPAC name of bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium (CID 175516484) is bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium.
What is the SMILES notation for bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium?
The canonical SMILES for bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium is CC(C)OP(=O)(C#CO[P+](=O)OC#CP(=O)(OC(C)C)OC(C)C)OC(C)C.
What is the InChIKey of bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium?
The InChIKey is JHZJWLYUGZDWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O9P3/c1-13(2)22-27(18,23-14(3)4)11-9-20-26(17)21-10-12-28(19,24-15(5)6)25-16(7)8/h13-16H,1-8H3/q+1.
What are the key properties of bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium?
bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium has a molecular weight of 457.31 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium is sourced from PubChem (CID 175516484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).