(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate

C7H7F4O2- — CID 21051686

IUPAC(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate
SMILESC/C(=C\C(F)(F)C(C)(F)F)C(=O)[O-]
InChIInChI=1S/C7H8F4O2/c1-4(5(12)13)3-7(10,11)6(2,8)9/h3H,1-2H3,(H,12,13)/p-1/b4-3+
InChIKeyOLQYJKWLZQLFRZ-ONEGZZNKSA-M
MW199.12 g/mol
LogP0.97
Rot. Bonds3

About (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate

(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate (PubChem CID 21051686) has the molecular formula C7H7F4O2- and a molecular weight of 199.12 g/mol. Its IUPAC name is (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate.

Molecular Properties

Compound Name(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate
PubChem CID21051686
Molecular FormulaC7H7F4O2-
Molecular Weight199.12 g/mol
Exact Mass199.04
IUPAC Name(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate
SMILESC/C(=C\C(F)(F)C(C)(F)F)C(=O)[O-]
InChIInChI=1S/C7H8F4O2/c1-4(5(12)13)3-7(10,11)6(2,8)9/h3H,1-2H3,(H,12,13)/p-1/b4-3+
InChIKeyOLQYJKWLZQLFRZ-ONEGZZNKSA-M
XLogP0.97
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 50.97
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 (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate?
The IUPAC name of (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate (CID 21051686) is (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate.
What is the SMILES notation for (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate?
The canonical SMILES for (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate is C/C(=C\C(F)(F)C(C)(F)F)C(=O)[O-].
What is the InChIKey of (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate?
The InChIKey is OLQYJKWLZQLFRZ-ONEGZZNKSA-M. The full InChI is InChI=1S/C7H8F4O2/c1-4(5(12)13)3-7(10,11)6(2,8)9/h3H,1-2H3,(H,12,13)/p-1/b4-3+.
What are the key properties of (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate?
(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate has a molecular weight of 199.12 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate is sourced from PubChem (CID 21051686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).