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

C8H13F2O5P — CID 10658833

IUPAC(E)-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-AATRIKPKSA-N
MW258.16 g/mol
LogP2.49
Rot. Bonds7

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

(E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid (PubChem CID 10658833) has the molecular formula C8H13F2O5P and a molecular weight of 258.16 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid
PubChem CID10658833
Molecular FormulaC8H13F2O5P
Molecular Weight258.16 g/mol
Exact Mass258.05
IUPAC Name(E)-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-AATRIKPKSA-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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Related Compounds

(E)-4-(Diethoxyphosphoryl)but-2-enoic acid
CID 6285301
(Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid
CID 10611192
(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoic acid
CID 19865998
(E)-4-diethoxyphosphoryl-2-fluorobut-2-enoic acid
CID 88595028
4-Diethoxyphosphoryl-2-fluorobut-2-enoic acid
CID 173365300
(Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid
CID 10492373
4-(Diethoxyphosphoryl)-4,4-difluorobut-2-enoic acid
CID 71347755
2-Butenoic acid, 4-(diethoxyphosphinyl)-
CID 5152205
(Z)-4-dimethoxyphosphoryloxybut-2-enoic acid
CID 87350117
(E)-4-(diethoxyphosphorylmethoxy)-4-oxobut-2-enoic acid
CID 87533754
(Z)-2-diethoxyphosphorylbut-2-enoic acid
CID 87715169
(E)-but-2-enedioic acid;ethyl propyl hydrogen phosphate
CID 88342038

Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
The IUPAC name of (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid (CID 10658833) is (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
The canonical SMILES for (E)-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 (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
The InChIKey is PQMFXSPHXKFATL-AATRIKPKSA-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 (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid?
(E)-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 (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoic acid is sourced from PubChem (CID 10658833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).