methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate

C10H17F2O5P — CID 162535691

IUPACmethyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)C/C=C/C(=O)OC
InChIInChI=1S/C10H17F2O5P/c1-4-16-18(14,17-5-2)10(11,12)8-6-7-9(13)15-3/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyDKOXBGPFXCEEPQ-VOTSOKGWSA-N
MW286.21 g/mol
LogP2.96
Rot. Bonds8

About methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate

methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate (PubChem CID 162535691) has the molecular formula C10H17F2O5P and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate
PubChem CID162535691
Molecular FormulaC10H17F2O5P
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Namemethyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)C/C=C/C(=O)OC
InChIInChI=1S/C10H17F2O5P/c1-4-16-18(14,17-5-2)10(11,12)8-6-7-9(13)15-3/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyDKOXBGPFXCEEPQ-VOTSOKGWSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.96
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 methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate?
The IUPAC name of methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate (CID 162535691) is methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate.
What is the SMILES notation for methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate?
The canonical SMILES for methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate is CCOP(=O)(OCC)C(F)(F)C/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate?
The InChIKey is DKOXBGPFXCEEPQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H17F2O5P/c1-4-16-18(14,17-5-2)10(11,12)8-6-7-9(13)15-3/h6-7H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate?
methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate has a molecular weight of 286.21 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-diethoxyphosphoryl-5,5-difluoropent-2-enoate is sourced from PubChem (CID 162535691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).