(E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene

C33H51F7O2 — CID 143908644

About (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene

(E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene (PubChem CID 143908644) has the molecular formula C33H51F7O2 and a molecular weight of 612.76 g/mol. Its IUPAC name is (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene.

Molecular Properties

• Compound Name: (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene
• PubChem CID: 143908644
• Molecular Formula: C33H51F7O2
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.38
• IUPAC Name: (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene
• SMILES: C=C(/C=C(/F)C(C)OC(F)(F)F)OC(F)(F)C(C)CCC(C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C
• InChI: InChI=1S/C33H51F7O2/c1-20(2)12-13-23(5)25(7)18-30(34)28(10)24(6)15-14-21(3)22(4)16-17-26(8)32(36,37)41-27(9)19-31(35)29(11)42-33(38,39)40/h18-24,26,29H,7,9-10,12-17H2,1-6,8,11H3/b30-18+,31-19+
• InChIKey: YJSISTZKDPTFFE-GFTXTJKWSA-N
• XLogP: 12.03
• 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	612.76
LogP ≤ 5	12.03
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 (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene?

The IUPAC name of (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene (CID 143908644) is (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene.

What is the SMILES notation for (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene?

The canonical SMILES for (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene is C=C(/C=C(/F)C(C)OC(F)(F)F)OC(F)(F)C(C)CCC(C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C.

What is the InChIKey of (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene?

The InChIKey is YJSISTZKDPTFFE-GFTXTJKWSA-N. The full InChI is InChI=1S/C33H51F7O2/c1-20(2)12-13-23(5)25(7)18-30(34)28(10)24(6)15-14-21(3)22(4)16-17-26(8)32(36,37)41-27(9)19-31(35)29(11)42-33(38,39)40/h18-24,26,29H,7,9-10,12-17H2,1-6,8,11H3/b30-18+,31-19+.

What are the key properties of (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene?

(E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene has a molecular weight of 612.76 g/mol, XLogP of 12.03, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-8,18,18-trifluoro-18-[(3E)-4-fluoro-5-(trifluoromethoxy)hexa-1,3-dien-2-yl]oxy-2,5,10,13,14,17-hexamethyl-6,9-dimethylideneoctadec-7-ene is sourced from PubChem (CID 143908644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).