5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene

C25H37FO — CID 135295017

About 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene

5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene (PubChem CID 135295017) has the molecular formula C25H37FO and a molecular weight of 372.57 g/mol. Its IUPAC name is 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene
• PubChem CID: 135295017
• Molecular Formula: C25H37FO
• Molecular Weight: 372.57 g/mol
• Exact Mass: 372.28
• IUPAC Name: 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene
• SMILES: C/C=C(\C=C(\C)C/C(=C\C(C)CF)C1C=CC=C(C)C1)C(/CC)=C(\C)OC
• InChI: InChI=1S/C25H37FO/c1-8-22(25(9-2)21(6)27-7)14-19(4)15-24(16-20(5)17-26)23-12-10-11-18(3)13-23/h8,10-12,14,16,20,23H,9,13,15,17H2,1-7H3/b19-14-,22-8+,24-16+,25-21+
• InChIKey: CKFZWYDMLJROSR-NXFJGYLXSA-N
• XLogP: 7.65
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.57
LogP ≤ 5	7.65
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene?

The IUPAC name of 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene (CID 135295017) is 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene.

What is the SMILES notation for 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene?

The canonical SMILES for 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene is C/C=C(\C=C(\C)C/C(=C\C(C)CF)C1C=CC=C(C)C1)C(/CC)=C(\C)OC.

What is the InChIKey of 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene?

The InChIKey is CKFZWYDMLJROSR-NXFJGYLXSA-N. The full InChI is InChI=1S/C25H37FO/c1-8-22(25(9-2)21(6)27-7)14-19(4)15-24(16-20(5)17-26)23-12-10-11-18(3)13-23/h8,10-12,14,16,20,23H,9,13,15,17H2,1-7H3/b19-14-,22-8+,24-16+,25-21+.

What are the key properties of 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene?

5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene has a molecular weight of 372.57 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 135295017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).