sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C50H72Cl3F6NaO18 — CID 162037183

About sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 162037183) has the molecular formula C50H72Cl3F6NaO18 and a molecular weight of 1204.44 g/mol. Its IUPAC name is sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
• PubChem CID: 162037183
• Molecular Formula: C50H72Cl3F6NaO18
• Molecular Weight: 1204.44 g/mol
• Exact Mass: 1202.36
• IUPAC Name: sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
• SMILES: C=C(C)C(=O)OC1CCC(CC)(OC(=O)CCl)CC1.C=C(C)C(=O)OC1CCC(CC)(OC(=O)COC(=O)C(C)(O)C(F)(F)F)CC1.C=C(C)C(=O)OC1CCC(O)(CC)CC1.CC(O)(C(=O)[O-])C(F)(F)F.O=C(Cl)CCl.[Na+]
• InChI: InChI=1S/C18H25F3O7.C14H21ClO4.C12H20O3.C4H5F3O3.C2H2Cl2O.Na/c1-5-17(8-6-12(7-9-17)27-14(23)11(2)3)28-13(22)10-26-15(24)16(4,25)18(19,20)21;1-4-14(19-12(16)9-15)7-5-11(6-8-14)18-13(17)10(2)3;1-4-12(14)7-5-10(6-8-12)15-11(13)9(2)3;1-3(10,2(8)9)4(5,6)7;3-1-2(4)5;/h12,25H,2,5-10H2,1,3-4H3;11H,2,4-9H2,1,3H3;10,14H,2,4-8H2,1,3H3;10H,1H3,(H,8,9);1H2;/q;;;;;+1/p-1
• InChIKey: YWULUCRUIJXPJN-UHFFFAOYSA-M
• XLogP: 4.81
• TPSA: 275.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.44
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?

The IUPAC name of sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 162037183) is sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

What is the SMILES notation for sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?

The canonical SMILES for sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is C=C(C)C(=O)OC1CCC(CC)(OC(=O)CCl)CC1.C=C(C)C(=O)OC1CCC(CC)(OC(=O)COC(=O)C(C)(O)C(F)(F)F)CC1.C=C(C)C(=O)OC1CCC(O)(CC)CC1.CC(O)(C(=O)[O-])C(F)(F)F.O=C(Cl)CCl.[Na+].

What is the InChIKey of sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?

The InChIKey is YWULUCRUIJXPJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25F3O7.C14H21ClO4.C12H20O3.C4H5F3O3.C2H2Cl2O.Na/c1-5-17(8-6-12(7-9-17)27-14(23)11(2)3)28-13(22)10-26-15(24)16(4,25)18(19,20)21;1-4-14(19-12(16)9-15)7-5-11(6-8-14)18-13(17)10(2)3;1-4-12(14)7-5-10(6-8-12)15-11(13)9(2)3;1-3(10,2(8)9)4(5,6)7;3-1-2(4)5;/h12,25H,2,5-10H2,1,3-4H3;11H,2,4-9H2,1,3H3;10,14H,2,4-8H2,1,3H3;10H,1H3,(H,8,9);1H2;/q;;;;;+1/p-1.

What are the key properties of sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?

sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 1204.44 g/mol, XLogP of 4.81, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 162037183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).