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

C17H18F6O2 — CID 20759726

IUPAC[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-yl] acetate
SMILESCC(=O)OC(C1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O2/c1-7(24)25-15(16(18,19)20,17(21,22)23)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-6H2,1H3
InChIKeyIGWZPJZMPJAQMX-UHFFFAOYSA-N
MW368.32 g/mol
LogP4.51
Rot. Bonds2

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

[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-yl] acetate (PubChem CID 20759726) has the molecular formula C17H18F6O2 and a molecular weight of 368.32 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-enyl)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-enyl)propan-2-yl] acetate
PubChem CID20759726
Molecular FormulaC17H18F6O2
Molecular Weight368.32 g/mol
Exact Mass368.12
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-yl] acetate
SMILESCC(=O)OC(C1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O2/c1-7(24)25-15(16(18,19)20,17(21,22)23)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-6H2,1H3
InChIKeyIGWZPJZMPJAQMX-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-enyl)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-enyl)propan-2-yl] acetate (CID 20759726) is [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)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-enyl)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-enyl)propan-2-yl] acetate is CC(=O)OC(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-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-yl] acetate?
The InChIKey is IGWZPJZMPJAQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O2/c1-7(24)25-15(16(18,19)20,17(21,22)23)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-6H2,1H3.
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-enyl)propan-2-yl] acetate?
[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-yl] acetate has a molecular weight of 368.32 g/mol, XLogP of 4.51, 2 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-enyl)propan-2-yl] acetate is sourced from PubChem (CID 20759726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).