3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate

C21H23F9O8 — CID 118893818

IUPAC3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C)C(F)(F)F)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H23F9O8/c1-9(2)14(31)35-4-5-36-15(32)11-6-12(16(33)37-10(3)19(22,23)24)8-13(7-11)17(34)38-18(20(25,26)27)21(28,29)30/h10-13,18H,1,4-8H2,2-3H3
InChIKeyYDEJEPCXXLVQLF-UHFFFAOYSA-N
MW574.39 g/mol
LogP4.21
Rot. Bonds9

About 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate

3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate (PubChem CID 118893818) has the molecular formula C21H23F9O8 and a molecular weight of 574.39 g/mol. Its IUPAC name is 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate
PubChem CID118893818
Molecular FormulaC21H23F9O8
Molecular Weight574.39 g/mol
Exact Mass574.12
IUPAC Name3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C)C(F)(F)F)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H23F9O8/c1-9(2)14(31)35-4-5-36-15(32)11-6-12(16(33)37-10(3)19(22,23)24)8-13(7-11)17(34)38-18(20(25,26)27)21(28,29)30/h10-13,18H,1,4-8H2,2-3H3
InChIKeyYDEJEPCXXLVQLF-UHFFFAOYSA-N
XLogP4.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.39
LogP ≤ 54.21
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 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate (CID 118893818) is 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate is C=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C)C(F)(F)F)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate?
The InChIKey is YDEJEPCXXLVQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F9O8/c1-9(2)14(31)35-4-5-36-15(32)11-6-12(16(33)37-10(3)19(22,23)24)8-13(7-11)17(34)38-18(20(25,26)27)21(28,29)30/h10-13,18H,1,4-8H2,2-3H3.
What are the key properties of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate?
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate has a molecular weight of 574.39 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 118893818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).