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

C9H11F3O2 — CID 135008908

IUPACethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate
SMILESC=CC/C(=C\C(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H11F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h3,6H,1,4-5H2,2H3/b7-6+
InChIKeyJSBJFUXCHUSMRO-VOTSOKGWSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds4

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

ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate (PubChem CID 135008908) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate
PubChem CID135008908
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Nameethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate
SMILESC=CC/C(=C\C(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H11F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h3,6H,1,4-5H2,2H3/b7-6+
InChIKeyJSBJFUXCHUSMRO-VOTSOKGWSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.61
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 (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate?
The IUPAC name of ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate (CID 135008908) is ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate.
What is the SMILES notation for ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate?
The canonical SMILES for ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate is C=CC/C(=C\C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate?
The InChIKey is JSBJFUXCHUSMRO-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h3,6H,1,4-5H2,2H3/b7-6+.
What are the key properties of ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate?
ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate has a molecular weight of 208.18 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate is sourced from PubChem (CID 135008908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).