[3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate

C40H42F26O4 — CID 101194805

IUPAC[3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate
SMILESC=Cc1cc(OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H42F26O4/c1-2-24-23-25(69-27(67)17-13-9-5-3-7-11-15-21-29(41,42)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)63)19-20-26(24)70-28(68)18-14-10-6-4-8-12-16-22-30(43,44)32(47,48)34(51,52)36(55,56)38(59,60)40(64,65)66/h2,19-20,23H,1,3-18,21-22H2
InChIKeyUARHGFPPVJBDSX-UHFFFAOYSA-N
MW1080.72 g/mol
LogP16.64
Rot. Bonds31

About [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate

[3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate (PubChem CID 101194805) has the molecular formula C40H42F26O4 and a molecular weight of 1080.72 g/mol. Its IUPAC name is [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate.

Molecular Properties

Compound Name[3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate
PubChem CID101194805
Molecular FormulaC40H42F26O4
Molecular Weight1080.72 g/mol
Exact Mass1080.27
IUPAC Name[3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate
SMILESC=Cc1cc(OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H42F26O4/c1-2-24-23-25(69-27(67)17-13-9-5-3-7-11-15-21-29(41,42)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)63)19-20-26(24)70-28(68)18-14-10-6-4-8-12-16-22-30(43,44)32(47,48)34(51,52)36(55,56)38(59,60)40(64,65)66/h2,19-20,23H,1,3-18,21-22H2
InChIKeyUARHGFPPVJBDSX-UHFFFAOYSA-N
XLogP16.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.72
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
The IUPAC name of [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate (CID 101194805) is [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate.
What is the SMILES notation for [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
The canonical SMILES for [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate is C=Cc1cc(OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)CCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
The InChIKey is UARHGFPPVJBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F26O4/c1-2-24-23-25(69-27(67)17-13-9-5-3-7-11-15-21-29(41,42)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)63)19-20-26(24)70-28(68)18-14-10-6-4-8-12-16-22-30(43,44)32(47,48)34(51,52)36(55,56)38(59,60)40(64,65)66/h2,19-20,23H,1,3-18,21-22H2.
What are the key properties of [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate?
[3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate has a molecular weight of 1080.72 g/mol, XLogP of 16.64, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate is sourced from PubChem (CID 101194805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).