1-bis(methylperoxy)phosphorylpropan-2-one

C5H11O6P — CID 175531781

IUPAC1-bis(methylperoxy)phosphorylpropan-2-one
SMILESCOOP(=O)(CC(C)=O)OOC
InChIInChI=1S/C5H11O6P/c1-5(6)4-12(7,10-8-2)11-9-3/h4H2,1-3H3
InChIKeyVHMDILKDBYQRJB-UHFFFAOYSA-N
MW198.11 g/mol
LogP0.92
Rot. Bonds6

About 1-bis(methylperoxy)phosphorylpropan-2-one

1-bis(methylperoxy)phosphorylpropan-2-one (PubChem CID 175531781) has the molecular formula C5H11O6P and a molecular weight of 198.11 g/mol. Its IUPAC name is 1-bis(methylperoxy)phosphorylpropan-2-one.

Molecular Properties

Compound Name1-bis(methylperoxy)phosphorylpropan-2-one
PubChem CID175531781
Molecular FormulaC5H11O6P
Molecular Weight198.11 g/mol
Exact Mass198.03
IUPAC Name1-bis(methylperoxy)phosphorylpropan-2-one
SMILESCOOP(=O)(CC(C)=O)OOC
InChIInChI=1S/C5H11O6P/c1-5(6)4-12(7,10-8-2)11-9-3/h4H2,1-3H3
InChIKeyVHMDILKDBYQRJB-UHFFFAOYSA-N
XLogP0.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-Diethoxyphosphorylpropan-2-one
CID 14028
Dimethyl (2-oxopropyl)phosphonate
CID 77872
Phosphonic acid, (2-oxobutyl)-, dimethyl ester
CID 10856066
1,3-Bis(dimethylphosphono)propan-2-one
CID 13512255
(3-Oxobutyl)phosphonic acid
CID 15667653
Methylphosphonoacetone
CID 316550
Phosphonic acid, (1-methyl-2-oxopropyl)-, dimethyl ester
CID 11073986
1-Dimethoxyphosphoryl-1-fluoropropan-2-one
CID 18368933
1-Dimethoxyphosphoryl-3-fluoropropan-2-one
CID 87920225
4-Dimethoxyphosphorylbutan-2-one
CID 14893299
3-Bis(dimethylphosphono)-2-propanone
CID 129670950
3-Oxobutan-2-ylphosphonic acid
CID 330863

Frequently Asked Questions

What is the IUPAC name of 1-bis(methylperoxy)phosphorylpropan-2-one?
The IUPAC name of 1-bis(methylperoxy)phosphorylpropan-2-one (CID 175531781) is 1-bis(methylperoxy)phosphorylpropan-2-one.
What is the SMILES notation for 1-bis(methylperoxy)phosphorylpropan-2-one?
The canonical SMILES for 1-bis(methylperoxy)phosphorylpropan-2-one is COOP(=O)(CC(C)=O)OOC.
What is the InChIKey of 1-bis(methylperoxy)phosphorylpropan-2-one?
The InChIKey is VHMDILKDBYQRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O6P/c1-5(6)4-12(7,10-8-2)11-9-3/h4H2,1-3H3.
What are the key properties of 1-bis(methylperoxy)phosphorylpropan-2-one?
1-bis(methylperoxy)phosphorylpropan-2-one has a molecular weight of 198.11 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(methylperoxy)phosphorylpropan-2-one is sourced from PubChem (CID 175531781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).