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

C17H19F5O3 — CID 58887050

IUPAC(1,1,1,3,3-pentafluoro-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)C(F)(F)F
InChIInChI=1S/C17H19F5O3/c1-24-16(15(18)19,17(20,21)22)25-14(23)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13,15H,4-6H2,1H3
InChIKeyANIJAWKNTPWZQI-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.79
Rot. Bonds4

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

(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 58887050) has the molecular formula C17H19F5O3 and a molecular weight of 366.33 g/mol. Its IUPAC name is (1,1,1,3,3-pentafluoro-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-pentafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID58887050
Molecular FormulaC17H19F5O3
Molecular Weight366.33 g/mol
Exact Mass366.13
IUPAC Name(1,1,1,3,3-pentafluoro-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)C(F)(F)F
InChIInChI=1S/C17H19F5O3/c1-24-16(15(18)19,17(20,21)22)25-14(23)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13,15H,4-6H2,1H3
InChIKeyANIJAWKNTPWZQI-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.79
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-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-pentafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 58887050) is (1,1,1,3,3-pentafluoro-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-pentafluoro-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-pentafluoro-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)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ANIJAWKNTPWZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O3/c1-24-16(15(18)19,17(20,21)22)25-14(23)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13,15H,4-6H2,1H3.
What are the key properties of (1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 366.33 g/mol, XLogP of 3.79, 4 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-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 58887050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).