ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate

C10H13F3O2 — CID 135053778

IUPACethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate
SMILESC/C=C/C/C(=C\C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O2/c1-3-5-6-8(7-10(11,12)13)9(14)15-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+,8-7+
InChIKeyVZYBMTKBKXWNPV-VSAQMIDASA-N
MW222.21 g/mol
LogP3.00
Rot. Bonds4

About ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate

ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate (PubChem CID 135053778) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate
PubChem CID135053778
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Nameethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate
SMILESC/C=C/C/C(=C\C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O2/c1-3-5-6-8(7-10(11,12)13)9(14)15-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+,8-7+
InChIKeyVZYBMTKBKXWNPV-VSAQMIDASA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate?
The IUPAC name of ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate (CID 135053778) is ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate.
What is the SMILES notation for ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate?
The canonical SMILES for ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate is C/C=C/C/C(=C\C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate?
The InChIKey is VZYBMTKBKXWNPV-VSAQMIDASA-N. The full InChI is InChI=1S/C10H13F3O2/c1-3-5-6-8(7-10(11,12)13)9(14)15-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+,8-7+.
What are the key properties of ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate?
ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate has a molecular weight of 222.21 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate is sourced from PubChem (CID 135053778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).