3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol

C29H45FO2 — CID 156570741

About 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol

3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol (PubChem CID 156570741) has the molecular formula C29H45FO2 and a molecular weight of 444.68 g/mol. Its IUPAC name is 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol.

Molecular Properties

• Compound Name: 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol
• PubChem CID: 156570741
• Molecular Formula: C29H45FO2
• Molecular Weight: 444.68 g/mol
• Exact Mass: 444.34
• IUPAC Name: 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol
• SMILES: CCCCc1c(C)c(O)c(C)c(C)c1OCC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CF
• InChI: InChI=1S/C29H45FO2/c1-8-9-18-27-26(7)28(31)24(5)25(6)29(27)32-19-12-17-22(3)14-10-13-21(2)15-11-16-23(4)20-30/h13,16-17,31H,8-12,14-15,18-20H2,1-7H3/b21-13+,22-17+,23-16-
• InChIKey: VXCXOUDOBHKEHL-OVQMHDQDSA-N
• XLogP: 8.80
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.68
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol?

The IUPAC name of 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol (CID 156570741) is 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol.

What is the SMILES notation for 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol?

The canonical SMILES for 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol is CCCCc1c(C)c(O)c(C)c(C)c1OCC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CF.

What is the InChIKey of 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol?

The InChIKey is VXCXOUDOBHKEHL-OVQMHDQDSA-N. The full InChI is InChI=1S/C29H45FO2/c1-8-9-18-27-26(7)28(31)24(5)25(6)29(27)32-19-12-17-22(3)14-10-13-21(2)15-11-16-23(4)20-30/h13,16-17,31H,8-12,14-15,18-20H2,1-7H3/b21-13+,22-17+,23-16-.

What are the key properties of 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol?

3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol has a molecular weight of 444.68 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-4-[(3E,7E,11Z)-13-fluoro-4,8,12-trimethyltrideca-3,7,11-trienoxy]-2,5,6-trimethylphenol is sourced from PubChem (CID 156570741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).