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

C22H6F22O6 — CID 23544899

IUPAC[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C3(F)F)C2(F)F)C(F)(F)F
InChIInChI=1S/C22H6F22O6/c1-4(10(23,24)25)7(45)48-14-17(33,34)13(32)18(35,36)15(20(14,39)40,49-8(46)5(2)11(26,27)28)22(43,44)16(19(13,37)38,21(14,41)42)50-9(47)6(3)12(29,30)31/h1-3H2
InChIKeyWJNSQRACHIQAGC-UHFFFAOYSA-N
MW784.24 g/mol
LogP6.75
Rot. Bonds6

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

[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23544899) has the molecular formula C22H6F22O6 and a molecular weight of 784.24 g/mol. Its IUPAC name is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID23544899
Molecular FormulaC22H6F22O6
Molecular Weight784.24 g/mol
Exact Mass783.98
IUPAC Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C3(F)F)C2(F)F)C(F)(F)F
InChIInChI=1S/C22H6F22O6/c1-4(10(23,24)25)7(45)48-14-17(33,34)13(32)18(35,36)15(20(14,39)40,49-8(46)5(2)11(26,27)28)22(43,44)16(19(13,37)38,21(14,41)42)50-9(47)6(3)12(29,30)31/h1-3H2
InChIKeyWJNSQRACHIQAGC-UHFFFAOYSA-N
XLogP6.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.24
LogP ≤ 56.75
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-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate 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 [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (CID 23544899) is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-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-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C3(F)F)C2(F)F)C(F)(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-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is WJNSQRACHIQAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H6F22O6/c1-4(10(23,24)25)7(45)48-14-17(33,34)13(32)18(35,36)15(20(14,39)40,49-8(46)5(2)11(26,27)28)22(43,44)16(19(13,37)38,21(14,41)42)50-9(47)6(3)12(29,30)31/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-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 784.24 g/mol, XLogP of 6.75, 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-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23544899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).