2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid

C8H7F5O4 — CID 88855721

IUPAC2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid
SMILESCC(=O)OC(=CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H7F5O4/c1-4(14)17-5(6(15)16)2-3-7(9,10)8(11,12)13/h2H,3H2,1H3,(H,15,16)
InChIKeyWDCZUEHYZQOCSI-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.11
Rot. Bonds4

About 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid

2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid (PubChem CID 88855721) has the molecular formula C8H7F5O4 and a molecular weight of 262.13 g/mol. Its IUPAC name is 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid.

Molecular Properties

Compound Name2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid
PubChem CID88855721
Molecular FormulaC8H7F5O4
Molecular Weight262.13 g/mol
Exact Mass262.03
IUPAC Name2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid
SMILESCC(=O)OC(=CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H7F5O4/c1-4(14)17-5(6(15)16)2-3-7(9,10)8(11,12)13/h2H,3H2,1H3,(H,15,16)
InChIKeyWDCZUEHYZQOCSI-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-oxo-6-(trifluoromethyl)-4H-pyran-2-carboxylic acid
CID 25917130
Acetoxyhexenoic acid
CID 129653627
4-Oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid
CID 24962610
2-(2,2,2-Trifluoroacetyl)oxybut-2-enoic acid
CID 57151084
3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67633900
(E)-2-(1,1,2,2,2-pentafluoroethoxy)pent-2-enoic acid
CID 88818730
2-Ethoxy-5,5,5-trifluoropent-2-enoic acid
CID 88855724
2-Acetyloxy-5,5,5-trifluoropent-2-enoic acid
CID 88855726
2-Ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid
CID 88855730
(Z)-2-(1,1,2,2-tetrafluoroethoxy)but-2-enedioic acid
CID 140672871
2-(1-Carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid
CID 141355827
(5R)-5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylic acid
CID 176313495

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
The IUPAC name of 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid (CID 88855721) is 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid.
What is the SMILES notation for 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
The canonical SMILES for 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid is CC(=O)OC(=CCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
The InChIKey is WDCZUEHYZQOCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5O4/c1-4(14)17-5(6(15)16)2-3-7(9,10)8(11,12)13/h2H,3H2,1H3,(H,15,16).
What are the key properties of 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid has a molecular weight of 262.13 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid is sourced from PubChem (CID 88855721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).