prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate

C11H17F2O5P — CID 10542065

IUPACprop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
SMILESC=CCOC(=O)/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H17F2O5P/c1-4-9-16-10(14)7-8-11(12,13)19(15,17-5-2)18-6-3/h4,7-8H,1,5-6,9H2,2-3H3/b8-7+
InChIKeyZZHDAWQOFPHMAU-BQYQJAHWSA-N
MW298.22 g/mol
LogP3.13
Rot. Bonds9

About prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate

prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate (PubChem CID 10542065) has the molecular formula C11H17F2O5P and a molecular weight of 298.22 g/mol. Its IUPAC name is prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
PubChem CID10542065
Molecular FormulaC11H17F2O5P
Molecular Weight298.22 g/mol
Exact Mass298.08
IUPAC Nameprop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
SMILESC=CCOC(=O)/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H17F2O5P/c1-4-9-16-10(14)7-8-11(12,13)19(15,17-5-2)18-6-3/h4,7-8H,1,5-6,9H2,2-3H3/b8-7+
InChIKeyZZHDAWQOFPHMAU-BQYQJAHWSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
The IUPAC name of prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate (CID 10542065) is prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
The canonical SMILES for prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate is C=CCOC(=O)/C=C/C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
The InChIKey is ZZHDAWQOFPHMAU-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H17F2O5P/c1-4-9-16-10(14)7-8-11(12,13)19(15,17-5-2)18-6-3/h4,7-8H,1,5-6,9H2,2-3H3/b8-7+.
What are the key properties of prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate has a molecular weight of 298.22 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate is sourced from PubChem (CID 10542065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).