3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H39F9O6Si4 — CID 58757751

IUPAC3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[Si]1(CCCOC(=O)C2CC3C=CC2C3)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1
InChIInChI=1S/C24H39F9O6Si4/c1-40(12-5-11-35-21(34)20-17-18-6-7-19(20)16-18)36-41(2,13-8-22(25,26)27)38-43(4,15-10-24(31,32)33)39-42(3,37-40)14-9-23(28,29)30/h6-7,18-20H,5,8-17H2,1-4H3
InChIKeyRQENRHVVTHZEBJ-UHFFFAOYSA-N
MW706.90 g/mol
LogP8.36
Rot. Bonds11

About 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58757751) has the molecular formula C24H39F9O6Si4 and a molecular weight of 706.90 g/mol. Its IUPAC name is 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58757751
Molecular FormulaC24H39F9O6Si4
Molecular Weight706.90 g/mol
Exact Mass706.17
IUPAC Name3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[Si]1(CCCOC(=O)C2CC3C=CC2C3)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1
InChIInChI=1S/C24H39F9O6Si4/c1-40(12-5-11-35-21(34)20-17-18-6-7-19(20)16-18)36-41(2,13-8-22(25,26)27)38-43(4,15-10-24(31,32)33)39-42(3,37-40)14-9-23(28,29)30/h6-7,18-20H,5,8-17H2,1-4H3
InChIKeyRQENRHVVTHZEBJ-UHFFFAOYSA-N
XLogP8.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58757751) is 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is C[Si]1(CCCOC(=O)C2CC3C=CC2C3)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1.
What is the InChIKey of 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RQENRHVVTHZEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F9O6Si4/c1-40(12-5-11-35-21(34)20-17-18-6-7-19(20)16-18)36-41(2,13-8-22(25,26)27)38-43(4,15-10-24(31,32)33)39-42(3,37-40)14-9-23(28,29)30/h6-7,18-20H,5,8-17H2,1-4H3.
What are the key properties of 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 706.90 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,6,8-tetramethyl-4,6,8-tris(3,3,3-trifluoropropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58757751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).