[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate

C19H6F16O6 — CID 87584215

IUPAC[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)F)(C3(F)F)C2(F)F
InChIInChI=1S/C19H6F16O6/c1-4(20)7(36)39-11-14(24,25)10(23)15(26,27)12(17(11,30)31,40-8(37)5(2)21)19(34,35)13(16(10,28)29,18(11,32)33)41-9(38)6(3)22/h1-3H2
InChIKeyZRYLYMQQQCHINZ-UHFFFAOYSA-N
MW634.22 g/mol
LogP4.84
Rot. Bonds6

About [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate

[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate (PubChem CID 87584215) has the molecular formula C19H6F16O6 and a molecular weight of 634.22 g/mol. Its IUPAC name is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate
PubChem CID87584215
Molecular FormulaC19H6F16O6
Molecular Weight634.22 g/mol
Exact Mass633.99
IUPAC Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)F)(C3(F)F)C2(F)F
InChIInChI=1S/C19H6F16O6/c1-4(20)7(36)39-11-14(24,25)10(23)15(26,27)12(17(11,30)31,40-8(37)5(2)21)19(34,35)13(16(10,28)29,18(11,32)33)41-9(38)6(3)22/h1-3H2
InChIKeyZRYLYMQQQCHINZ-UHFFFAOYSA-N
XLogP4.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.22
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate (CID 87584215) is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)F)(C3(F)F)C2(F)F.
What is the InChIKey of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate?
The InChIKey is ZRYLYMQQQCHINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F16O6/c1-4(20)7(36)39-11-14(24,25)10(23)15(26,27)12(17(11,30)31,40-8(37)5(2)21)19(34,35)13(16(10,28)29,18(11,32)33)41-9(38)6(3)22/h1-3H2.
What are the key properties of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate?
[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate has a molecular weight of 634.22 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 87584215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).