(Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid

C8H13F2O5P — CID 10611192

IUPAC(Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid
SMILESCCOP(=O)(OCC)C(F)(F)/C=C\C(=O)O
InChIInChI=1S/C8H13F2O5P/c1-3-14-16(13,15-4-2)8(9,10)6-5-7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)/b6-5-
InChIKeyPQMFXSPHXKFATL-WAYWQWQTSA-N
MW258.16 g/mol
LogP2.49
Rot. Bonds7

About (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid

(Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid (PubChem CID 10611192) has the molecular formula C8H13F2O5P and a molecular weight of 258.16 g/mol. Its IUPAC name is (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid
PubChem CID10611192
Molecular FormulaC8H13F2O5P
Molecular Weight258.16 g/mol
Exact Mass258.05
IUPAC Name(Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid
SMILESCCOP(=O)(OCC)C(F)(F)/C=C\C(=O)O
InChIInChI=1S/C8H13F2O5P/c1-3-14-16(13,15-4-2)8(9,10)6-5-7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)/b6-5-
InChIKeyPQMFXSPHXKFATL-WAYWQWQTSA-N
XLogP2.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
The IUPAC name of (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid (CID 10611192) is (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid.
What is the SMILES notation for (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
The canonical SMILES for (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid is CCOP(=O)(OCC)C(F)(F)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
The InChIKey is PQMFXSPHXKFATL-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H13F2O5P/c1-3-14-16(13,15-4-2)8(9,10)6-5-7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)/b6-5-.
What are the key properties of (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
(Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid has a molecular weight of 258.16 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid is sourced from PubChem (CID 10611192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).