(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid

C6H6F4O3 — CID 162455178

IUPAC(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COC(F)(F)C(F)F
InChIInChI=1S/C6H6F4O3/c7-5(8)6(9,10)13-3-1-2-4(11)12/h1-2,5H,3H2,(H,11,12)/b2-1+
InChIKeyUSFRCODKSRBIPJ-OWOJBTEDSA-N
MW202.10 g/mol
LogP1.50
Rot. Bonds5

About (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid

(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid (PubChem CID 162455178) has the molecular formula C6H6F4O3 and a molecular weight of 202.10 g/mol. Its IUPAC name is (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid
PubChem CID162455178
Molecular FormulaC6H6F4O3
Molecular Weight202.10 g/mol
Exact Mass202.03
IUPAC Name(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COC(F)(F)C(F)F
InChIInChI=1S/C6H6F4O3/c7-5(8)6(9,10)13-3-1-2-4(11)12/h1-2,5H,3H2,(H,11,12)/b2-1+
InChIKeyUSFRCODKSRBIPJ-OWOJBTEDSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.10
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroperoxybut-2-enoic acid
CID 54116733
(E)-4-(fluoromethoxy)but-2-enoic acid
CID 140934870
(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid
CID 82786841
(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid
CID 161121292
4-[amino(hydroxy)phosphinothioyl]oxybut-2-enoic acid
CID 173247220
(E)-6,6,6-trifluorohex-2-enoic acid
CID 87397076
hepta-2,5-dienedioic acid
CID 74058962
1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane
CID 15155951
(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 87108753
4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 85272131
[(E)-3-(2,2,3,3-tetrafluoropropoxy)prop-1-enyl] hydrogen carbonate
CID 138726518

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid (CID 162455178) is (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid is O=C(O)/C=C/COC(F)(F)C(F)F.
What is the InChIKey of (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid?
The InChIKey is USFRCODKSRBIPJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6F4O3/c7-5(8)6(9,10)13-3-1-2-4(11)12/h1-2,5H,3H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid?
(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid has a molecular weight of 202.10 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid is sourced from PubChem (CID 162455178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).