1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C47H65F17O11Si — CID 89089787

IUPAC1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCOOC/C=C/c1ccccc1)C(=O)OCCC[Si](OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C47H65F17O11Si/c1-12-38(10,35(66)68-22-17-27-76(73-30(2)3,74-31(4)5)75-32(6)7)29-39(11,36(67)70-25-26-72-71-23-16-20-33-18-14-13-15-19-33)28-37(8,9)34(65)69-24-21-40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)64/h13-16,18-20,30-32H,12,17,21-29H2,1-11H3/b20-16+
InChIKeyODPMOVSTKDJNTO-CAPFRKAQSA-N
MW1157.08 g/mol
LogP13.51
Rot. Bonds34

About 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 89089787) has the molecular formula C47H65F17O11Si and a molecular weight of 1157.08 g/mol. Its IUPAC name is 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID89089787
Molecular FormulaC47H65F17O11Si
Molecular Weight1157.08 g/mol
Exact Mass1156.40
IUPAC Name1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCOOC/C=C/c1ccccc1)C(=O)OCCC[Si](OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C47H65F17O11Si/c1-12-38(10,35(66)68-22-17-27-76(73-30(2)3,74-31(4)5)75-32(6)7)29-39(11,36(67)70-25-26-72-71-23-16-20-33-18-14-13-15-19-33)28-37(8,9)34(65)69-24-21-40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)64/h13-16,18-20,30-32H,12,17,21-29H2,1-11H3/b20-16+
InChIKeyODPMOVSTKDJNTO-CAPFRKAQSA-N
XLogP13.51
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.08
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 89089787) is 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCOOC/C=C/c1ccccc1)C(=O)OCCC[Si](OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is ODPMOVSTKDJNTO-CAPFRKAQSA-N. The full InChI is InChI=1S/C47H65F17O11Si/c1-12-38(10,35(66)68-22-17-27-76(73-30(2)3,74-31(4)5)75-32(6)7)29-39(11,36(67)70-25-26-72-71-23-16-20-33-18-14-13-15-19-33)28-37(8,9)34(65)69-24-21-40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)64/h13-16,18-20,30-32H,12,17,21-29H2,1-11H3/b20-16+.
What are the key properties of 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 1157.08 g/mol, XLogP of 13.51, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 3-O-[2-[(E)-3-phenylprop-2-enyl]peroxyethyl] 5-O-[3-tri(propan-2-yloxy)silylpropyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 89089787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).