2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene

C6H13O5P — CID 87769381

IUPAC2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene
SMILESC=C(COOC)P(=O)(OC)OC
InChIInChI=1S/C6H13O5P/c1-6(5-11-8-2)12(7,9-3)10-4/h1,5H2,2-4H3
InChIKeyPPXRXSOVMYWIPK-UHFFFAOYSA-N
MW196.14 g/mol
LogP1.56
Rot. Bonds6

About 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene

2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene (PubChem CID 87769381) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene
PubChem CID87769381
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene
SMILESC=C(COOC)P(=O)(OC)OC
InChIInChI=1S/C6H13O5P/c1-6(5-11-8-2)12(7,9-3)10-4/h1,5H2,2-4H3
InChIKeyPPXRXSOVMYWIPK-UHFFFAOYSA-N
XLogP1.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene?
The IUPAC name of 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene (CID 87769381) is 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene.
What is the SMILES notation for 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene?
The canonical SMILES for 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene is C=C(COOC)P(=O)(OC)OC.
What is the InChIKey of 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene?
The InChIKey is PPXRXSOVMYWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-6(5-11-8-2)12(7,9-3)10-4/h1,5H2,2-4H3.
What are the key properties of 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene?
2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene has a molecular weight of 196.14 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene is sourced from PubChem (CID 87769381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).