1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene

C26H39FO — CID 144710110

About 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene

1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene (PubChem CID 144710110) has the molecular formula C26H39FO and a molecular weight of 386.60 g/mol. Its IUPAC name is 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene
• PubChem CID: 144710110
• Molecular Formula: C26H39FO
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.30
• IUPAC Name: 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene
• SMILES: C=CC(=C\C1=C(C)C(C)=CC(CC2(F)CCCCC2)C1)/C(=C(\C)OC)C(C)C
• InChI: InChI=1S/C26H39FO/c1-8-23(25(18(2)3)21(6)28-7)16-24-15-22(14-19(4)20(24)5)17-26(27)12-10-9-11-13-26/h8,14,16,18,22H,1,9-13,15,17H2,2-7H3/b23-16+,25-21+
• InChIKey: QUDLQZDQLPWZHP-RVJSRSJFSA-N
• XLogP: 8.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.60
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?

The IUPAC name of 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene (CID 144710110) is 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene.

What is the SMILES notation for 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?

The canonical SMILES for 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene is C=CC(=C\C1=C(C)C(C)=CC(CC2(F)CCCCC2)C1)/C(=C(\C)OC)C(C)C.

What is the InChIKey of 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?

The InChIKey is QUDLQZDQLPWZHP-RVJSRSJFSA-N. The full InChI is InChI=1S/C26H39FO/c1-8-23(25(18(2)3)21(6)28-7)16-24-15-22(14-19(4)20(24)5)17-26(27)12-10-9-11-13-26/h8,14,16,18,22H,1,9-13,15,17H2,2-7H3/b23-16+,25-21+.

What are the key properties of 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?

1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene has a molecular weight of 386.60 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 144710110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).