(Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid

C9H15F2O5P — CID 10492373

IUPAC(Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid
SMILESCCOP(=O)(OCC)C(F)(F)/C(C)=C\C(=O)O
InChIInChI=1S/C9H15F2O5P/c1-4-15-17(14,16-5-2)9(10,11)7(3)6-8(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b7-6-
InChIKeyXRENUYJWLOHGGL-SREVYHEPSA-N
MW272.18 g/mol
LogP2.88
Rot. Bonds7

About (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid

(Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid (PubChem CID 10492373) has the molecular formula C9H15F2O5P and a molecular weight of 272.18 g/mol. Its IUPAC name is (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid
PubChem CID10492373
Molecular FormulaC9H15F2O5P
Molecular Weight272.18 g/mol
Exact Mass272.06
IUPAC Name(Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid
SMILESCCOP(=O)(OCC)C(F)(F)/C(C)=C\C(=O)O
InChIInChI=1S/C9H15F2O5P/c1-4-15-17(14,16-5-2)9(10,11)7(3)6-8(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b7-6-
InChIKeyXRENUYJWLOHGGL-SREVYHEPSA-N
XLogP2.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.88
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-difluoro-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid (CID 10492373) is (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid is CCOP(=O)(OCC)C(F)(F)/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid?
The InChIKey is XRENUYJWLOHGGL-SREVYHEPSA-N. The full InChI is InChI=1S/C9H15F2O5P/c1-4-15-17(14,16-5-2)9(10,11)7(3)6-8(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b7-6-.
What are the key properties of (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid?
(Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoic acid has a molecular weight of 272.18 g/mol, XLogP of 2.88, 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-difluoro-3-methylbut-2-enoic acid is sourced from PubChem (CID 10492373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).