5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene

C21H29F3O2 — CID 122594327

IUPAC5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(OCCC1CC2C=CC1C2)(OCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C21H29F3O2/c1-20(21(22,23)24,25-8-6-18-12-14-2-4-16(18)10-14)26-9-7-19-13-15-3-5-17(19)11-15/h2-5,14-19H,6-13H2,1H3
InChIKeyNRPSGZWTNVPBPC-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.50
Rot. Bonds8

About 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene

5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 122594327) has the molecular formula C21H29F3O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID122594327
Molecular FormulaC21H29F3O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(OCCC1CC2C=CC1C2)(OCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C21H29F3O2/c1-20(21(22,23)24,25-8-6-18-12-14-2-4-16(18)10-14)26-9-7-19-13-15-3-5-17(19)11-15/h2-5,14-19H,6-13H2,1H3
InChIKeyNRPSGZWTNVPBPC-UHFFFAOYSA-N
XLogP5.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene (CID 122594327) is 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene is CC(OCCC1CC2C=CC1C2)(OCCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is NRPSGZWTNVPBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O2/c1-20(21(22,23)24,25-8-6-18-12-14-2-4-16(18)10-14)26-9-7-19-13-15-3-5-17(19)11-15/h2-5,14-19H,6-13H2,1H3.
What are the key properties of 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene?
5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 370.46 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 122594327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).