[hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium

C6H13O5P2+ — CID 167582611

IUPAC[hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium
SMILESCC(C)=CCO[P+](=O)OP(C)(=O)O
InChIInChI=1S/C6H12O5P2/c1-6(2)4-5-10-12(7)11-13(3,8)9/h4H,5H2,1-3H3/p+1
InChIKeyPGHRGVUITGISPZ-UHFFFAOYSA-O
MW227.11 g/mol
LogP2.46
Rot. Bonds5

About [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium

[hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium (PubChem CID 167582611) has the molecular formula C6H13O5P2+ and a molecular weight of 227.11 g/mol. Its IUPAC name is [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium.

Molecular Properties

Compound Name[hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium
PubChem CID167582611
Molecular FormulaC6H13O5P2+
Molecular Weight227.11 g/mol
Exact Mass227.02
IUPAC Name[hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium
SMILESCC(C)=CCO[P+](=O)OP(C)(=O)O
InChIInChI=1S/C6H12O5P2/c1-6(2)4-5-10-12(7)11-13(3,8)9/h4H,5H2,1-3H3/p+1
InChIKeyPGHRGVUITGISPZ-UHFFFAOYSA-O
XLogP2.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium?
The IUPAC name of [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium (CID 167582611) is [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium.
What is the SMILES notation for [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium?
The canonical SMILES for [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium is CC(C)=CCO[P+](=O)OP(C)(=O)O.
What is the InChIKey of [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium?
The InChIKey is PGHRGVUITGISPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12O5P2/c1-6(2)4-5-10-12(7)11-13(3,8)9/h4H,5H2,1-3H3/p+1.
What are the key properties of [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium?
[hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium has a molecular weight of 227.11 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methyl)phosphoryl]oxy-(3-methylbut-2-enoxy)-oxophosphanium is sourced from PubChem (CID 167582611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).