6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate

C25H33F15O4 — CID 20742584

IUPAC6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate
SMILESCCC(C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33F15O4/c1-10-18(9,17(7,8)11-16(5,6)13(41)44-15(2,3)4)14(42)43-12-19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h10-12H2,1-9H3
InChIKeyZOJDFRRLCDPFMI-UHFFFAOYSA-N
MW682.50 g/mol
LogP9.10
Rot. Bonds13

About 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate

6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate (PubChem CID 20742584) has the molecular formula C25H33F15O4 and a molecular weight of 682.50 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate
PubChem CID20742584
Molecular FormulaC25H33F15O4
Molecular Weight682.50 g/mol
Exact Mass682.21
IUPAC Name6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate
SMILESCCC(C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33F15O4/c1-10-18(9,17(7,8)11-16(5,6)13(41)44-15(2,3)4)14(42)43-12-19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h10-12H2,1-9H3
InChIKeyZOJDFRRLCDPFMI-UHFFFAOYSA-N
XLogP9.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.50
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate (CID 20742584) is 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate is CCC(C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
The InChIKey is ZOJDFRRLCDPFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F15O4/c1-10-18(9,17(7,8)11-16(5,6)13(41)44-15(2,3)4)14(42)43-12-19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h10-12H2,1-9H3.
What are the key properties of 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate has a molecular weight of 682.50 g/mol, XLogP of 9.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate is sourced from PubChem (CID 20742584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).