(2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate

C8H6F4O5 — CID 87155885

IUPAC(2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate
SMILESC=C(O)C(F)(F)C(=O)OC(=O)C(F)(F)C(=C)O
InChIInChI=1S/C8H6F4O5/c1-3(13)7(9,10)5(15)17-6(16)8(11,12)4(2)14/h13-14H,1-2H2
InChIKeyNMUDNWWDWMVFRC-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.47
Rot. Bonds4

About (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate

(2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate (PubChem CID 87155885) has the molecular formula C8H6F4O5 and a molecular weight of 258.12 g/mol. Its IUPAC name is (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate.

Molecular Properties

Compound Name(2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate
PubChem CID87155885
Molecular FormulaC8H6F4O5
Molecular Weight258.12 g/mol
Exact Mass258.02
IUPAC Name(2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate
SMILESC=C(O)C(F)(F)C(=O)OC(=O)C(F)(F)C(=C)O
InChIInChI=1S/C8H6F4O5/c1-3(13)7(9,10)5(15)17-6(16)8(11,12)4(2)14/h13-14H,1-2H2
InChIKeyNMUDNWWDWMVFRC-UHFFFAOYSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Azane;2,2,3,3-tetrafluoro-3-(1,1,1,2,3,3,4-heptafluoropent-4-en-2-yloxy)propanoic acid
CID 175696260
2,2,3,3-Tetrafluoro-3-(1,1,1,2,3,3,4-heptafluoropent-4-en-2-yloxy)propanoic acid
CID 175696261
2,2,3,3-Tetrafluoro-3-(1,1,1,2,3,3,4,5,5-nonafluoropent-4-en-2-yloxy)propanoic acid
CID 176062276

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate?
The IUPAC name of (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate (CID 87155885) is (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate.
What is the SMILES notation for (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate?
The canonical SMILES for (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate is C=C(O)C(F)(F)C(=O)OC(=O)C(F)(F)C(=C)O.
What is the InChIKey of (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate?
The InChIKey is NMUDNWWDWMVFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O5/c1-3(13)7(9,10)5(15)17-6(16)8(11,12)4(2)14/h13-14H,1-2H2.
What are the key properties of (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate?
(2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate has a molecular weight of 258.12 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-hydroxybut-3-enoyl) 2,2-difluoro-3-hydroxybut-3-enoate is sourced from PubChem (CID 87155885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).