ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate

C11H19F2O5P — CID 10804135

IUPACethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H19F2O5P/c1-5-16-10(14)9(4)8-11(12,13)19(15,17-6-2)18-7-3/h8H,5-7H2,1-4H3/b9-8+
InChIKeyZKQPAOVMFLGEQG-CMDGGOBGSA-N
MW300.24 g/mol
LogP3.35
Rot. Bonds8

About ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate

ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate (PubChem CID 10804135) has the molecular formula C11H19F2O5P and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate
PubChem CID10804135
Molecular FormulaC11H19F2O5P
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Nameethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H19F2O5P/c1-5-16-10(14)9(4)8-11(12,13)19(15,17-6-2)18-7-3/h8H,5-7H2,1-4H3/b9-8+
InChIKeyZKQPAOVMFLGEQG-CMDGGOBGSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate (CID 10804135) is ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate?
The InChIKey is ZKQPAOVMFLGEQG-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H19F2O5P/c1-5-16-10(14)9(4)8-11(12,13)19(15,17-6-2)18-7-3/h8H,5-7H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate?
ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate has a molecular weight of 300.24 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-diethoxyphosphoryl-4,4-difluoro-2-methylbut-2-enoate is sourced from PubChem (CID 10804135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).