[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H25F5O3 — CID 58887029

IUPAC[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)COC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)F)C(F)(F)F
InChIInChI=1S/C20H25F5O3/c1-9(2)8-27-19(18(21)22,20(23,24)25)28-17(26)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h3-4,9-16,18H,5-8H2,1-2H3
InChIKeyILZRUVANZLOQNM-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.82
Rot. Bonds6

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

[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 58887029) has the molecular formula C20H25F5O3 and a molecular weight of 408.41 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID58887029
Molecular FormulaC20H25F5O3
Molecular Weight408.41 g/mol
Exact Mass408.17
IUPAC Name[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)COC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)F)C(F)(F)F
InChIInChI=1S/C20H25F5O3/c1-9(2)8-27-19(18(21)22,20(23,24)25)28-17(26)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h3-4,9-16,18H,5-8H2,1-2H3
InChIKeyILZRUVANZLOQNM-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.82
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-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 58887029) is [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-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-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)COC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ILZRUVANZLOQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O3/c1-9(2)8-27-19(18(21)22,20(23,24)25)28-17(26)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h3-4,9-16,18H,5-8H2,1-2H3.
What are the key properties of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 4.82, 6 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-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 58887029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).