(4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene

C25H37FO2 — CID 145122521

About (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene

(4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene (PubChem CID 145122521) has the molecular formula C25H37FO2 and a molecular weight of 388.57 g/mol. Its IUPAC name is (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene.

Molecular Properties

• Compound Name: (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene
• PubChem CID: 145122521
• Molecular Formula: C25H37FO2
• Molecular Weight: 388.57 g/mol
• Exact Mass: 388.28
• IUPAC Name: (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene
• SMILES: C=C(/C=C(/CCCOC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)/C=C\C(C)CC
• InChI: InChI=1S/C25H37FO2/c1-10-18(2)13-14-19(3)20(4)17-25(26)22(6)21(5)16-24(23(7)28-9)12-11-15-27-8/h13-14,16-19H,4-7,10-12,15H2,1-3,8-9H3/b14-13-,24-16-,25-17+
• InChIKey: OFENIUWHLVTBEM-QGEMCYIQSA-N
• XLogP: 7.26
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.57
LogP ≤ 5	7.26
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene?

The IUPAC name of (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene (CID 145122521) is (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene.

What is the SMILES notation for (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene?

The canonical SMILES for (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene is C=C(/C=C(/CCCOC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)/C=C\C(C)CC.

What is the InChIKey of (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene?

The InChIKey is OFENIUWHLVTBEM-QGEMCYIQSA-N. The full InChI is InChI=1S/C25H37FO2/c1-10-18(2)13-14-19(3)20(4)17-25(26)22(6)21(5)16-24(23(7)28-9)12-11-15-27-8/h13-14,16-19H,4-7,10-12,15H2,1-3,8-9H3/b14-13-,24-16-,25-17+.

What are the key properties of (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene?

(4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene has a molecular weight of 388.57 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene is sourced from PubChem (CID 145122521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).