(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid

C7H8F4O2 — CID 21051687

IUPAC(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid
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)/b4-3+
InChIKeyOLQYJKWLZQLFRZ-ONEGZZNKSA-N
MW200.13 g/mol
LogP2.31
Rot. Bonds3

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

(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid (PubChem CID 21051687) has the molecular formula C7H8F4O2 and a molecular weight of 200.13 g/mol. Its IUPAC name is (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid
PubChem CID21051687
Molecular FormulaC7H8F4O2
Molecular Weight200.13 g/mol
Exact Mass200.05
IUPAC Name(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid
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)/b4-3+
InChIKeyOLQYJKWLZQLFRZ-ONEGZZNKSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid (CID 21051687) is (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid 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-enoic acid?
The InChIKey is OLQYJKWLZQLFRZ-ONEGZZNKSA-N. 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)/b4-3+.
What are the key properties of (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid?
(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid has a molecular weight of 200.13 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoic acid is sourced from PubChem (CID 21051687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).