(3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene

C33H49F7O2 — CID 143908589

About (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene

(3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene (PubChem CID 143908589) has the molecular formula C33H49F7O2 and a molecular weight of 610.74 g/mol. Its IUPAC name is (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene.

Molecular Properties

• Compound Name: (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene
• PubChem CID: 143908589
• Molecular Formula: C33H49F7O2
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.36
• IUPAC Name: (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene
• SMILES: C=C(OC(F)(F)F)/C(F)=C\C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)C(C)CCC(C)OC(F)(F)C(C)CCC(C)C
• InChI: InChI=1S/C33H49F7O2/c1-20(2)12-16-26(8)32(36,37)41-27(9)17-15-22(4)24(6)18-30(34)28(10)23(5)14-13-21(3)25(7)19-31(35)29(11)42-33(38,39)40/h18-23,26-27H,6-7,10-17H2,1-5,8-9H3/b30-18+,31-19+
• InChIKey: MAJJZSXQXXNMKK-GFTXTJKWSA-N
• XLogP: 11.95
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene?

The IUPAC name of (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene (CID 143908589) is (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene.

What is the SMILES notation for (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene?

The canonical SMILES for (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene is C=C(OC(F)(F)F)/C(F)=C\C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)C(C)CCC(C)OC(F)(F)C(C)CCC(C)C.

What is the InChIKey of (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene?

The InChIKey is MAJJZSXQXXNMKK-GFTXTJKWSA-N. The full InChI is InChI=1S/C33H49F7O2/c1-20(2)12-16-26(8)32(36,37)41-27(9)17-15-22(4)24(6)18-30(34)28(10)23(5)14-13-21(3)25(7)19-31(35)29(11)42-33(38,39)40/h18-23,26-27H,6-7,10-17H2,1-5,8-9H3/b30-18+,31-19+.

What are the key properties of (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene?

(3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene has a molecular weight of 610.74 g/mol, XLogP of 11.95, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,11E)-17-(1,1-difluoro-2,5-dimethylhexoxy)-3,11-difluoro-6,9,14-trimethyl-5,10,13-trimethylidene-2-(trifluoromethoxy)octadeca-1,3,11-triene is sourced from PubChem (CID 143908589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).