5,5,6,6,6-pentafluoro-2-methylhex-2-enoate

C7H6F5O2- — CID 152752001

IUPAC5,5,6,6,6-pentafluoro-2-methylhex-2-enoate
SMILESCC(=CCC(F)(F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H7F5O2/c1-4(5(13)14)2-3-6(8,9)7(10,11)12/h2H,3H2,1H3,(H,13,14)/p-1
InChIKeyDCSMEHOYYUHUJN-UHFFFAOYSA-M
MW217.11 g/mol
LogP1.27
Rot. Bonds3

About 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate

5,5,6,6,6-pentafluoro-2-methylhex-2-enoate (PubChem CID 152752001) has the molecular formula C7H6F5O2- and a molecular weight of 217.11 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-2-methylhex-2-enoate
PubChem CID152752001
Molecular FormulaC7H6F5O2-
Molecular Weight217.11 g/mol
Exact Mass217.03
IUPAC Name5,5,6,6,6-pentafluoro-2-methylhex-2-enoate
SMILESCC(=CCC(F)(F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H7F5O2/c1-4(5(13)14)2-3-6(8,9)7(10,11)12/h2H,3H2,1H3,(H,13,14)/p-1
InChIKeyDCSMEHOYYUHUJN-UHFFFAOYSA-M
XLogP1.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 51.27
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
The IUPAC name of 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate (CID 152752001) is 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
The canonical SMILES for 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate is CC(=CCC(F)(F)C(F)(F)F)C(=O)[O-].
What is the InChIKey of 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
The InChIKey is DCSMEHOYYUHUJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7F5O2/c1-4(5(13)14)2-3-6(8,9)7(10,11)12/h2H,3H2,1H3,(H,13,14)/p-1.
What are the key properties of 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
5,5,6,6,6-pentafluoro-2-methylhex-2-enoate has a molecular weight of 217.11 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate is sourced from PubChem (CID 152752001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).