2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate

C23H22F14O8 — CID 130411650

IUPAC2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H22F14O8/c1-10(2)14(38)42-5-6-43-16(40)12-4-3-11(15(39)44-8-18(24,25)20(28,29)22(32,33)34)7-13(12)17(41)45-9-19(26,27)21(30,31)23(35,36)37/h11-13H,1,3-9H2,2H3
InChIKeyAFLCDLHXKZFXMU-UHFFFAOYSA-N
MW692.39 g/mol
LogP5.43
Rot. Bonds13

About 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate

2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate (PubChem CID 130411650) has the molecular formula C23H22F14O8 and a molecular weight of 692.39 g/mol. Its IUPAC name is 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
PubChem CID130411650
Molecular FormulaC23H22F14O8
Molecular Weight692.39 g/mol
Exact Mass692.11
IUPAC Name2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H22F14O8/c1-10(2)14(38)42-5-6-43-16(40)12-4-3-11(15(39)44-8-18(24,25)20(28,29)22(32,33)34)7-13(12)17(41)45-9-19(26,27)21(30,31)23(35,36)37/h11-13H,1,3-9H2,2H3
InChIKeyAFLCDLHXKZFXMU-UHFFFAOYSA-N
XLogP5.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.39
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate
CID 118893815
1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
CID 158408213
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
2-O-[2-[(E)-2,6-dimethyl-6-[3-(2-methylbutan-2-yloxycarbonyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexanecarbonyl]oxyhept-2-enoyl]oxyethyl] 1-O,4-O-bis(2-methylbutan-2-yl) cyclohexane-1,2,4-tricarboxylate
CID 163939314
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate
CID 130411759
2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl 2-methylprop-2-enoate
CID 175028750
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate
CID 138628171
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653

Frequently Asked Questions

What is the IUPAC name of 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate (CID 130411650) is 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate is C=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
The InChIKey is AFLCDLHXKZFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F14O8/c1-10(2)14(38)42-5-6-43-16(40)12-4-3-11(15(39)44-8-18(24,25)20(28,29)22(32,33)34)7-13(12)17(41)45-9-19(26,27)21(30,31)23(35,36)37/h11-13H,1,3-9H2,2H3.
What are the key properties of 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate has a molecular weight of 692.39 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 130411650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).