ethyl 3-bis(ethylperoxy)phosphorylpropanoate

C9H19O7P — CID 114986799

IUPACethyl 3-bis(ethylperoxy)phosphorylpropanoate
SMILESCCOOP(=O)(CCC(=O)OCC)OOCC
InChIInChI=1S/C9H19O7P/c1-4-12-9(10)7-8-17(11,15-13-5-2)16-14-6-3/h4-8H2,1-3H3
InChIKeyDEZSKJRFOLPWKB-UHFFFAOYSA-N
MW270.22 g/mol
LogP2.07
Rot. Bonds10

About ethyl 3-bis(ethylperoxy)phosphorylpropanoate

ethyl 3-bis(ethylperoxy)phosphorylpropanoate (PubChem CID 114986799) has the molecular formula C9H19O7P and a molecular weight of 270.22 g/mol. Its IUPAC name is ethyl 3-bis(ethylperoxy)phosphorylpropanoate.

Molecular Properties

Compound Nameethyl 3-bis(ethylperoxy)phosphorylpropanoate
PubChem CID114986799
Molecular FormulaC9H19O7P
Molecular Weight270.22 g/mol
Exact Mass270.09
IUPAC Nameethyl 3-bis(ethylperoxy)phosphorylpropanoate
SMILESCCOOP(=O)(CCC(=O)OCC)OOCC
InChIInChI=1S/C9H19O7P/c1-4-12-9(10)7-8-17(11,15-13-5-2)16-14-6-3/h4-8H2,1-3H3
InChIKeyDEZSKJRFOLPWKB-UHFFFAOYSA-N
XLogP2.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-[ethoxy(ethylperoxy)phosphoryl]acetate
CID 87652447
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
ethyl 3-[methoxy(methyl)phosphoryl]propanoate
CID 11019721
ethyl 3-didodecoxyphosphorylpropanoate
CID 87376118
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
ethyl 3-[ethoxy(propyl)phosphoryl]propanoate
CID 14963465
diethyl hexanedioate
CID 160747628
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl 3-[ethoxy(phenyl)phosphoryl]propanoate
CID 19708049
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bis(ethylperoxy)phosphorylpropanoate?
The IUPAC name of ethyl 3-bis(ethylperoxy)phosphorylpropanoate (CID 114986799) is ethyl 3-bis(ethylperoxy)phosphorylpropanoate.
What is the SMILES notation for ethyl 3-bis(ethylperoxy)phosphorylpropanoate?
The canonical SMILES for ethyl 3-bis(ethylperoxy)phosphorylpropanoate is CCOOP(=O)(CCC(=O)OCC)OOCC.
What is the InChIKey of ethyl 3-bis(ethylperoxy)phosphorylpropanoate?
The InChIKey is DEZSKJRFOLPWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O7P/c1-4-12-9(10)7-8-17(11,15-13-5-2)16-14-6-3/h4-8H2,1-3H3.
What are the key properties of ethyl 3-bis(ethylperoxy)phosphorylpropanoate?
ethyl 3-bis(ethylperoxy)phosphorylpropanoate has a molecular weight of 270.22 g/mol, XLogP of 2.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bis(ethylperoxy)phosphorylpropanoate is sourced from PubChem (CID 114986799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).