3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene

C28H42F4O — CID 88953178

About 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene

3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene (PubChem CID 88953178) has the molecular formula C28H42F4O and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene.

Molecular Properties

• Compound Name: 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene
• PubChem CID: 88953178
• Molecular Formula: C28H42F4O
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.32
• IUPAC Name: 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene
• SMILES: C=CC1CCC(C2CCC(CCCC(CC)C/C(F)=C(F)\C(=C/C)OCC)C(F)=C2F)CC1
• InChI: InChI=1S/C28H42F4O/c1-5-19-12-14-21(15-13-19)23-17-16-22(26(30)27(23)31)11-9-10-20(6-2)18-24(29)28(32)25(7-3)33-8-4/h5,7,19-23H,1,6,8-18H2,2-4H3/b25-7+,28-24-
• InChIKey: GSSKJFYDZDIBHZ-JQNMQRDRSA-N
• XLogP: 9.83
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	9.83
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 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene?

The IUPAC name of 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene (CID 88953178) is 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene.

What is the SMILES notation for 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene?

The canonical SMILES for 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene is C=CC1CCC(C2CCC(CCCC(CC)C/C(F)=C(F)\C(=C/C)OCC)C(F)=C2F)CC1.

What is the InChIKey of 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene?

The InChIKey is GSSKJFYDZDIBHZ-JQNMQRDRSA-N. The full InChI is InChI=1S/C28H42F4O/c1-5-19-12-14-21(15-13-19)23-17-16-22(26(30)27(23)31)11-9-10-20(6-2)18-24(29)28(32)25(7-3)33-8-4/h5,7,19-23H,1,6,8-18H2,2-4H3/b25-7+,28-24-.

What are the key properties of 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene?

3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene has a molecular weight of 470.64 g/mol, XLogP of 9.83, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene is sourced from PubChem (CID 88953178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).