1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane

C24H42F2O3 — CID 143889259

About 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane

1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane (PubChem CID 143889259) has the molecular formula C24H42F2O3 and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane.

Molecular Properties

• Compound Name: 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
• PubChem CID: 143889259
• Molecular Formula: C24H42F2O3
• Molecular Weight: 416.59 g/mol
• Exact Mass: 416.31
• IUPAC Name: 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
• SMILES: CCCCC1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1
• InChI: InChI=1S/C24H42F2O3/c1-7-9-10-20-11-13-21(14-12-20)16-29-19(5)28-15-17(3)22(8-2)24(26)23(25)18(4)27-6/h17,19-21H,7-16H2,1-6H3/b23-18-,24-22-
• InChIKey: PZKIAEMZHARHIY-ZOEVUZSCSA-N
• XLogP: 7.48
• 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	7.48
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?

The IUPAC name of 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane (CID 143889259) is 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane.

What is the SMILES notation for 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?

The canonical SMILES for 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane is CCCCC1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1.

What is the InChIKey of 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?

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

What are the key properties of 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?

1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane has a molecular weight of 416.59 g/mol, XLogP of 7.48, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane is sourced from PubChem (CID 143889259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).