5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate

C19H22F6O8 — CID 118893808

IUPAC5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCC(F)(F)F)CC(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C19H22F6O8/c1-10(2)14(26)30-3-4-31-15(27)11-5-12(16(28)32-8-18(20,21)22)7-13(6-11)17(29)33-9-19(23,24)25/h11-13H,1,3-9H2,2H3
InChIKeyBYWZUEDWTWRMHW-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.89
Rot. Bonds9

About 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate

5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate (PubChem CID 118893808) has the molecular formula C19H22F6O8 and a molecular weight of 492.37 g/mol. Its IUPAC name is 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate
PubChem CID118893808
Molecular FormulaC19H22F6O8
Molecular Weight492.37 g/mol
Exact Mass492.12
IUPAC Name5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCC(F)(F)F)CC(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C19H22F6O8/c1-10(2)14(26)30-3-4-31-15(27)11-5-12(16(28)32-8-18(20,21)22)7-13(6-11)17(29)33-9-19(23,24)25/h11-13H,1,3-9H2,2H3
InChIKeyBYWZUEDWTWRMHW-UHFFFAOYSA-N
XLogP2.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate (CID 118893808) is 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate is C=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCC(F)(F)F)CC(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate?
The InChIKey is BYWZUEDWTWRMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O8/c1-10(2)14(26)30-3-4-31-15(27)11-5-12(16(28)32-8-18(20,21)22)7-13(6-11)17(29)33-9-19(23,24)25/h11-13H,1,3-9H2,2H3.
What are the key properties of 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate?
5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate has a molecular weight of 492.37 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 118893808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).