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

C22H15F13O6 — CID 23544903

IUPAC[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)C)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C)(C3(F)F)C2(F)F
InChIInChI=1S/C22H15F13O6/c1-7(2)10(36)39-14-17(24,25)13(23)18(26,27)15(20(14,30)31,40-11(37)8(3)4)22(34,35)16(19(13,28)29,21(14,32)33)41-12(38)9(5)6/h1,3,5H2,2,4,6H3
InChIKeyONNXUSLNXZZKIZ-UHFFFAOYSA-N
MW622.33 g/mol
LogP5.12
Rot. Bonds6

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

[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 23544903) has the molecular formula C22H15F13O6 and a molecular weight of 622.33 g/mol. Its IUPAC name is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate
PubChem CID23544903
Molecular FormulaC22H15F13O6
Molecular Weight622.33 g/mol
Exact Mass622.07
IUPAC Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)C)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C)(C3(F)F)C2(F)F
InChIInChI=1S/C22H15F13O6/c1-7(2)10(36)39-14-17(24,25)13(23)18(26,27)15(20(14,30)31,40-11(37)8(3)4)22(34,35)16(19(13,28)29,21(14,32)33)41-12(38)9(5)6/h1,3,5H2,2,4,6H3
InChIKeyONNXUSLNXZZKIZ-UHFFFAOYSA-N
XLogP5.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.33
LogP ≤ 55.12
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-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-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-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate (CID 23544903) is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-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-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C(=C)C)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C)(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-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is ONNXUSLNXZZKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F13O6/c1-7(2)10(36)39-14-17(24,25)13(23)18(26,27)15(20(14,30)31,40-11(37)8(3)4)22(34,35)16(19(13,28)29,21(14,32)33)41-12(38)9(5)6/h1,3,5H2,2,4,6H3.
What are the key properties of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 622.33 g/mol, XLogP of 5.12, 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-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23544903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).