2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane

C24H42F2O3 — CID 143889305

About 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane

2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane (PubChem CID 143889305) has the molecular formula C24H42F2O3 and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane.

Molecular Properties

• Compound Name: 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
• PubChem CID: 143889305
• Molecular Formula: C24H42F2O3
• Molecular Weight: 416.59 g/mol
• Exact Mass: 416.31
• IUPAC Name: 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
• SMILES: CCCCC1CCC(OCC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CO1
• InChI: InChI=1S/C24H42F2O3/c1-7-9-10-20-13-14-21(16-29-20)28-15-17(3)11-12-18(4)22(8-2)24(26)23(25)19(5)27-6/h17-18,20-21H,7-16H2,1-6H3/b23-19-,24-22-
• InChIKey: MBKQKLWQMSHISY-TVVONNRASA-N
• XLogP: 7.27
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.59
LogP ≤ 5	7.27
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 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?

The IUPAC name of 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane (CID 143889305) is 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane.

What is the SMILES notation for 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?

The canonical SMILES for 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane is CCCCC1CCC(OCC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CO1.

What is the InChIKey of 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?

The InChIKey is MBKQKLWQMSHISY-TVVONNRASA-N. The full InChI is InChI=1S/C24H42F2O3/c1-7-9-10-20-13-14-21(16-29-20)28-15-17(3)11-12-18(4)22(8-2)24(26)23(25)19(5)27-6/h17-18,20-21H,7-16H2,1-6H3/b23-19-,24-22-.

What are the key properties of 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?

2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane has a molecular weight of 416.59 g/mol, XLogP of 7.27, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane is sourced from PubChem (CID 143889305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).