ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate

C8H10F2O4 — CID 131857734

IUPACethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(\O)C(F)F
InChIInChI=1S/C8H10F2O4/c1-3-14-8(13)5(4(2)11)6(12)7(9)10/h7,12H,3H2,1-2H3/b6-5-
InChIKeyFWYLMHWJJJAXOK-WAYWQWQTSA-N
MW208.16 g/mol
LogP1.22
Rot. Bonds4

About ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate

ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate (PubChem CID 131857734) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
PubChem CID131857734
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Nameethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(\O)C(F)F
InChIInChI=1S/C8H10F2O4/c1-3-14-8(13)5(4(2)11)6(12)7(9)10/h7,12H,3H2,1-2H3/b6-5-
InChIKeyFWYLMHWJJJAXOK-WAYWQWQTSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid
CID 54721815
diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate
CID 166666369
2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid
CID 146317652
ethyl 2-oxo(213C)propanoate
CID 71309469
sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
CID 175011945
diethyl 2,3-difluorobutanedioate
CID 12868425
CID 159689459
CID 159689459
ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
CID 59915507
ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
CID 177307724
cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)
CID 134899629
ethyl 2,3-difluorobut-2-enoate
CID 73190120

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate (CID 131857734) is ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate is CCOC(=O)/C(C(C)=O)=C(\O)C(F)F.
What is the InChIKey of ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate?
The InChIKey is FWYLMHWJJJAXOK-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-3-14-8(13)5(4(2)11)6(12)7(9)10/h7,12H,3H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate?
ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate has a molecular weight of 208.16 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 131857734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).