(E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene

C12H21F3O — CID 138741990

IUPAC(E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene
SMILESC/C=C(\CCCCC)CCOCC(F)(F)F
InChIInChI=1S/C12H21F3O/c1-3-5-6-7-11(4-2)8-9-16-10-12(13,14)15/h4H,3,5-10H2,1-2H3/b11-4+
InChIKeyAATAVTUISMYZOK-NYYWCZLTSA-N
MW238.29 g/mol
LogP4.48
Rot. Bonds8

About (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene

(E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene (PubChem CID 138741990) has the molecular formula C12H21F3O and a molecular weight of 238.29 g/mol. Its IUPAC name is (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene.

Molecular Properties

Compound Name(E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene
PubChem CID138741990
Molecular FormulaC12H21F3O
Molecular Weight238.29 g/mol
Exact Mass238.15
IUPAC Name(E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene
SMILESC/C=C(\CCCCC)CCOCC(F)(F)F
InChIInChI=1S/C12H21F3O/c1-3-5-6-7-11(4-2)8-9-16-10-12(13,14)15/h4H,3,5-10H2,1-2H3/b11-4+
InChIKeyAATAVTUISMYZOK-NYYWCZLTSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene?
The IUPAC name of (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene (CID 138741990) is (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene.
What is the SMILES notation for (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene?
The canonical SMILES for (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene is C/C=C(\CCCCC)CCOCC(F)(F)F.
What is the InChIKey of (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene?
The InChIKey is AATAVTUISMYZOK-NYYWCZLTSA-N. The full InChI is InChI=1S/C12H21F3O/c1-3-5-6-7-11(4-2)8-9-16-10-12(13,14)15/h4H,3,5-10H2,1-2H3/b11-4+.
What are the key properties of (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene?
(E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene has a molecular weight of 238.29 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene is sourced from PubChem (CID 138741990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).