(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid

C7H6F6O2 — CID 87441733

IUPAC(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
SMILESC/C(=C\C(F)(F)C(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F6O2/c1-3(4(14)15)2-6(9,10)5(8)7(11,12)13/h2,5H,1H3,(H,14,15)/b3-2+
InChIKeyMNJBZQZUHLUMLI-NSCUHMNNSA-N
MW236.11 g/mol
LogP2.55
Rot. Bonds3

About (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid

(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid (PubChem CID 87441733) has the molecular formula C7H6F6O2 and a molecular weight of 236.11 g/mol. Its IUPAC name is (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
PubChem CID87441733
Molecular FormulaC7H6F6O2
Molecular Weight236.11 g/mol
Exact Mass236.03
IUPAC Name(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
SMILESC/C(=C\C(F)(F)C(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F6O2/c1-3(4(14)15)2-6(9,10)5(8)7(11,12)13/h2,5H,1H3,(H,14,15)/b3-2+
InChIKeyMNJBZQZUHLUMLI-NSCUHMNNSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid (CID 87441733) is (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid is C/C(=C\C(F)(F)C(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid?
The InChIKey is MNJBZQZUHLUMLI-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H6F6O2/c1-3(4(14)15)2-6(9,10)5(8)7(11,12)13/h2,5H,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid?
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid has a molecular weight of 236.11 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid is sourced from PubChem (CID 87441733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).