ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate

C13H19F3O4 — CID 171813164

IUPACethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate
SMILESCCOC(=O)/C(=C/COC1CCCCO1)CC(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-2-18-12(17)10(9-13(14,15)16)6-8-20-11-5-3-4-7-19-11/h6,11H,2-5,7-9H2,1H3/b10-6+
InChIKeyWIUFCLQNIWEGTH-UXBLZVDNSA-N
MW296.28 g/mol
LogP2.97
Rot. Bonds6

About ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate

ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate (PubChem CID 171813164) has the molecular formula C13H19F3O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate
PubChem CID171813164
Molecular FormulaC13H19F3O4
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Nameethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate
SMILESCCOC(=O)/C(=C/COC1CCCCO1)CC(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-2-18-12(17)10(9-13(14,15)16)6-8-20-11-5-3-4-7-19-11/h6,11H,2-5,7-9H2,1H3/b10-6+
InChIKeyWIUFCLQNIWEGTH-UXBLZVDNSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate (CID 171813164) is ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate is CCOC(=O)/C(=C/COC1CCCCO1)CC(F)(F)F.
What is the InChIKey of ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate?
The InChIKey is WIUFCLQNIWEGTH-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-2-18-12(17)10(9-13(14,15)16)6-8-20-11-5-3-4-7-19-11/h6,11H,2-5,7-9H2,1H3/b10-6+.
What are the key properties of ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate?
ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate has a molecular weight of 296.28 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate is sourced from PubChem (CID 171813164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).