(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C17H18F6O3 — CID 58887032

IUPAC(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O3/c1-25-15(16(18,19)20,17(21,22)23)26-14(24)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13H,4-6H2,1H3
InChIKeyFNBFBQYIKQXFIO-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.09
Rot. Bonds3

About (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 58887032) has the molecular formula C17H18F6O3 and a molecular weight of 384.32 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID58887032
Molecular FormulaC17H18F6O3
Molecular Weight384.32 g/mol
Exact Mass384.12
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O3/c1-25-15(16(18,19)20,17(21,22)23)26-14(24)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13H,4-6H2,1H3
InChIKeyFNBFBQYIKQXFIO-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'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 (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 58887032) is (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is COC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is FNBFBQYIKQXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O3/c1-25-15(16(18,19)20,17(21,22)23)26-14(24)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13H,4-6H2,1H3.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 58887032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).