6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H27F3O2 — CID 5375558

IUPAC6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCC(CC)CCC(CC)OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H27F3O2/c1-4-15(5-2)10-12-18(6-3)25-19(24)13-11-16-8-7-9-17(14-16)20(21,22)23/h7-9,11,13-15,18H,4-6,10,12H2,1-3H3/b13-11+
InChIKeyIHOBPUWQMDALMF-ACCUITESSA-N
MW356.43 g/mol
LogP6.26
Rot. Bonds9

About 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5375558) has the molecular formula C20H27F3O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5375558
Molecular FormulaC20H27F3O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCC(CC)CCC(CC)OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H27F3O2/c1-4-15(5-2)10-12-18(6-3)25-19(24)13-11-16-8-7-9-17(14-16)20(21,22)23/h7-9,11,13-15,18H,4-6,10,12H2,1-3H3/b13-11+
InChIKeyIHOBPUWQMDALMF-ACCUITESSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 56.26
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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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571434
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43028147
1-morpholin-4-ylpropan-2-yl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 91944220
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 8867522
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338

Frequently Asked Questions

What is the IUPAC name of 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5375558) is 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCC(CC)CCC(CC)OC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is IHOBPUWQMDALMF-ACCUITESSA-N. The full InChI is InChI=1S/C20H27F3O2/c1-4-15(5-2)10-12-18(6-3)25-19(24)13-11-16-8-7-9-17(14-16)20(21,22)23/h7-9,11,13-15,18H,4-6,10,12H2,1-3H3/b13-11+.
What are the key properties of 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 356.43 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5375558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).