[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate

C18H20F6O2 — CID 23520707

IUPAC[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-8(25)26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h2-3,9-15H,4-7H2,1H3
InChIKeyIOWJUZJHNCMZLD-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.90
Rot. Bonds3

About [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate

[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate (PubChem CID 23520707) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate
PubChem CID23520707
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-8(25)26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h2-3,9-15H,4-7H2,1H3
InChIKeyIOWJUZJHNCMZLD-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', '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-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate (CID 23520707) is [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate is CC(=O)OC(CC1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate?
The InChIKey is IOWJUZJHNCMZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-8(25)26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h2-3,9-15H,4-7H2,1H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate?
[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate has a molecular weight of 382.34 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate is sourced from PubChem (CID 23520707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).