5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane

C22H34F2O3 — CID 143889617

About 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane

5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane (PubChem CID 143889617) has the molecular formula C22H34F2O3 and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane.

Molecular Properties

• Compound Name: 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane
• PubChem CID: 143889617
• Molecular Formula: C22H34F2O3
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.25
• IUPAC Name: 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane
• SMILES: CCCC1CCC(OC/C(C)=C/C=C(C)/C(C)=C(F)/C(F)=C(\C)OC)CO1
• InChI: InChI=1S/C22H34F2O3/c1-7-8-19-11-12-20(14-27-19)26-13-15(2)9-10-16(3)17(4)21(23)22(24)18(5)25-6/h9-10,19-20H,7-8,11-14H2,1-6H3/b15-9+,16-10+,21-17-,22-18-
• InChIKey: YSYJNFITPAAINA-MUJJDEJWSA-N
• XLogP: 6.33
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	6.33
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 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane?

The IUPAC name of 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane (CID 143889617) is 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane.

What is the SMILES notation for 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane?

The canonical SMILES for 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane is CCCC1CCC(OC/C(C)=C/C=C(C)/C(C)=C(F)/C(F)=C(\C)OC)CO1.

What is the InChIKey of 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane?

The InChIKey is YSYJNFITPAAINA-MUJJDEJWSA-N. The full InChI is InChI=1S/C22H34F2O3/c1-7-8-19-11-12-20(14-27-19)26-13-15(2)9-10-16(3)17(4)21(23)22(24)18(5)25-6/h9-10,19-20H,7-8,11-14H2,1-6H3/b15-9+,16-10+,21-17-,22-18-.

What are the key properties of 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane?

5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane has a molecular weight of 384.51 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane is sourced from PubChem (CID 143889617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).