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

C21H20F12O8 — CID 130411795

IUPAC1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H20F12O8/c1-8(2)12(34)38-3-4-39-13(35)9-5-10(14(36)40-16(18(22,23)24)19(25,26)27)7-11(6-9)15(37)41-17(20(28,29)30)21(31,32)33/h9-11,16-17H,1,3-7H2,2H3
InChIKeyDRFFDOCCOSKGTG-UHFFFAOYSA-N
MW628.36 g/mol
LogP4.75
Rot. Bonds9

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

1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate (PubChem CID 130411795) has the molecular formula C21H20F12O8 and a molecular weight of 628.36 g/mol. Its IUPAC name is 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate
PubChem CID130411795
Molecular FormulaC21H20F12O8
Molecular Weight628.36 g/mol
Exact Mass628.10
IUPAC Name1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H20F12O8/c1-8(2)12(34)38-3-4-39-13(35)9-5-10(14(36)40-16(18(22,23)24)19(25,26)27)7-11(6-9)15(37)41-17(20(28,29)30)21(31,32)33/h9-11,16-17H,1,3-7H2,2H3
InChIKeyDRFFDOCCOSKGTG-UHFFFAOYSA-N
XLogP4.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.36
LogP ≤ 54.75
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'}

Analyze 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate (CID 130411795) is 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate is C=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
The InChIKey is DRFFDOCCOSKGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F12O8/c1-8(2)12(34)38-3-4-39-13(35)9-5-10(14(36)40-16(18(22,23)24)19(25,26)27)7-11(6-9)15(37)41-17(20(28,29)30)21(31,32)33/h9-11,16-17H,1,3-7H2,2H3.
What are the key properties of 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate has a molecular weight of 628.36 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 130411795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).