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

C7H8F3O2- — CID 19760792

IUPAC(E)-4,4,5-trifluoro-2-methylhex-2-enoate
SMILESC/C(=C\C(F)(F)C(C)F)C(=O)[O-]
InChIInChI=1S/C7H9F3O2/c1-4(6(11)12)3-7(9,10)5(2)8/h3,5H,1-2H3,(H,11,12)/p-1/b4-3+
InChIKeySBWQGZULZIXJGF-ONEGZZNKSA-M
MW181.13 g/mol
LogP0.68
Rot. Bonds3

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

(E)-4,4,5-trifluoro-2-methylhex-2-enoate (PubChem CID 19760792) has the molecular formula C7H8F3O2- and a molecular weight of 181.13 g/mol. Its IUPAC name is (E)-4,4,5-trifluoro-2-methylhex-2-enoate.

Molecular Properties

Compound Name(E)-4,4,5-trifluoro-2-methylhex-2-enoate
PubChem CID19760792
Molecular FormulaC7H8F3O2-
Molecular Weight181.13 g/mol
Exact Mass181.05
IUPAC Name(E)-4,4,5-trifluoro-2-methylhex-2-enoate
SMILESC/C(=C\C(F)(F)C(C)F)C(=O)[O-]
InChIInChI=1S/C7H9F3O2/c1-4(6(11)12)3-7(9,10)5(2)8/h3,5H,1-2H3,(H,11,12)/p-1/b4-3+
InChIKeySBWQGZULZIXJGF-ONEGZZNKSA-M
XLogP0.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.13
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-trifluoro-2-methylhex-2-enoate?
The IUPAC name of (E)-4,4,5-trifluoro-2-methylhex-2-enoate (CID 19760792) is (E)-4,4,5-trifluoro-2-methylhex-2-enoate.
What is the SMILES notation for (E)-4,4,5-trifluoro-2-methylhex-2-enoate?
The canonical SMILES for (E)-4,4,5-trifluoro-2-methylhex-2-enoate is C/C(=C\C(F)(F)C(C)F)C(=O)[O-].
What is the InChIKey of (E)-4,4,5-trifluoro-2-methylhex-2-enoate?
The InChIKey is SBWQGZULZIXJGF-ONEGZZNKSA-M. The full InChI is InChI=1S/C7H9F3O2/c1-4(6(11)12)3-7(9,10)5(2)8/h3,5H,1-2H3,(H,11,12)/p-1/b4-3+.
What are the key properties of (E)-4,4,5-trifluoro-2-methylhex-2-enoate?
(E)-4,4,5-trifluoro-2-methylhex-2-enoate has a molecular weight of 181.13 g/mol, XLogP of 0.68, 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-trifluoro-2-methylhex-2-enoate is sourced from PubChem (CID 19760792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).