(3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene

C26H34F8O3 — CID 144687319

About (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene

(3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene (PubChem CID 144687319) has the molecular formula C26H34F8O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene.

Molecular Properties

• Compound Name: (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene
• PubChem CID: 144687319
• Molecular Formula: C26H34F8O3
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.24
• IUPAC Name: (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene
• SMILES: C=C(/C=C(\F)C(=C)OC(F)(F)F)C(=C)/C(F)=C(/F)C(=C)OC(F)(F)C(C)CCC(C)C(C)OCC(C)C
• InChI: InChI=1S/C26H34F8O3/c1-14(2)13-35-19(7)15(3)10-11-17(5)25(30,31)36-21(9)24(29)23(28)18(6)16(4)12-22(27)20(8)37-26(32,33)34/h12,14-15,17,19H,4,6,8-11,13H2,1-3,5,7H3/b22-12+,24-23-
• InChIKey: PEFDZUZVNJSEKJ-DEEJLSECSA-N
• XLogP: 9.39
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene?

The IUPAC name of (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene (CID 144687319) is (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene.

What is the SMILES notation for (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene?

The canonical SMILES for (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene is C=C(/C=C(\F)C(=C)OC(F)(F)F)C(=C)/C(F)=C(/F)C(=C)OC(F)(F)C(C)CCC(C)C(C)OCC(C)C.

What is the InChIKey of (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene?

The InChIKey is PEFDZUZVNJSEKJ-DEEJLSECSA-N. The full InChI is InChI=1S/C26H34F8O3/c1-14(2)13-35-19(7)15(3)10-11-17(5)25(30,31)36-21(9)24(29)23(28)18(6)16(4)12-22(27)20(8)37-26(32,33)34/h12,14-15,17,19H,4,6,8-11,13H2,1-3,5,7H3/b22-12+,24-23-.

What are the key properties of (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene?

(3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene has a molecular weight of 546.54 g/mol, XLogP of 9.39, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7E)-2-[1,1-difluoro-2,5-dimethyl-6-(2-methylpropoxy)heptoxy]-3,4,8-trifluoro-5,6-dimethylidene-9-(trifluoromethoxy)deca-1,3,7,9-tetraene is sourced from PubChem (CID 144687319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).