5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane

C26H42F2O3 — CID 143889248

About 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane

5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane (PubChem CID 143889248) has the molecular formula C26H42F2O3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane.

Molecular Properties

• Compound Name: 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane
• PubChem CID: 143889248
• Molecular Formula: C26H42F2O3
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.31
• IUPAC Name: 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane
• SMILES: CCCCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1
• InChI: InChI=1S/C26H42F2O3/c1-7-10-11-12-22-15-16-23(18-31-22)30-17-21(8-2)14-13-19(4)24(9-3)26(28)25(27)20(5)29-6/h13-14,22-23H,7-12,15-18H2,1-6H3/b19-13+,21-14+,25-20-,26-24-
• InChIKey: PZJORBUVBQHNDR-KGDDFXJSSA-N
• XLogP: 7.89
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	7.89
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane?

The IUPAC name of 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane (CID 143889248) is 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane.

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

The canonical SMILES for 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane is CCCCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1.

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

The InChIKey is PZJORBUVBQHNDR-KGDDFXJSSA-N. The full InChI is InChI=1S/C26H42F2O3/c1-7-10-11-12-22-15-16-23(18-31-22)30-17-21(8-2)14-13-19(4)24(9-3)26(28)25(27)20(5)29-6/h13-14,22-23H,7-12,15-18H2,1-6H3/b19-13+,21-14+,25-20-,26-24-.

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

5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane has a molecular weight of 440.62 g/mol, XLogP of 7.89, 13 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)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane is sourced from PubChem (CID 143889248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).