(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate

C21H27F3O4 — CID 68740370

IUPAC(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCCC1CC2CCC1(OC(=O)CC(OC(=O)C(F)(F)F)C1CC3C=CC1C3)C2
InChIInChI=1S/C21H27F3O4/c1-2-15-8-13-5-6-20(15,11-13)28-18(25)10-17(27-19(26)21(22,23)24)16-9-12-3-4-14(16)7-12/h3-4,12-17H,2,5-11H2,1H3
InChIKeyXQLXOZFQALKNDJ-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.57
Rot. Bonds6

About (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate

(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 68740370) has the molecular formula C21H27F3O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Name(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID68740370
Molecular FormulaC21H27F3O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCCC1CC2CCC1(OC(=O)CC(OC(=O)C(F)(F)F)C1CC3C=CC1C3)C2
InChIInChI=1S/C21H27F3O4/c1-2-15-8-13-5-6-20(15,11-13)28-18(25)10-17(27-19(26)21(22,23)24)16-9-12-3-4-14(16)7-12/h3-4,12-17H,2,5-11H2,1H3
InChIKeyXQLXOZFQALKNDJ-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20826551
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 22456941
[6-(2,2,3,3,4,4,5,5-Octafluoropentoxycarbonyl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57628970
(2,3,3,4,4,5-Hexafluoro-7-tricyclo[4.2.1.02,5]nonanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57793470
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57793475
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57793476
[6-(2,2,3,3,4,4,5,5,5-Nonafluoropentoxycarbonyl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57793484
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57793497
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57793575
[6-(3,3,5,5-Tetrafluoropentoxycarbonyl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68219519
[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89031150
Tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 89653789

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 68740370) is (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is CCC1CC2CCC1(OC(=O)CC(OC(=O)C(F)(F)F)C1CC3C=CC1C3)C2.
What is the InChIKey of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is XQLXOZFQALKNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O4/c1-2-15-8-13-5-6-20(15,11-13)28-18(25)10-17(27-19(26)21(22,23)24)16-9-12-3-4-14(16)7-12/h3-4,12-17H,2,5-11H2,1H3.
What are the key properties of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 400.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 68740370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).