1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene

C30H47F — CID 19988134

About 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene

1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene (PubChem CID 19988134) has the molecular formula C30H47F and a molecular weight of 426.70 g/mol. Its IUPAC name is 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
• PubChem CID: 19988134
• Molecular Formula: C30H47F
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.37
• IUPAC Name: 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
• SMILES: CCCCCCC1CCC(CCC2CC=C(CCc3ccc(CC)c(F)c3)CC2)CC1
• InChI: InChI=1S/C30H47F/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)19-20-28-21-22-29(4-2)30(31)23-28/h17,21-26H,3-16,18-20H2,1-2H3
• InChIKey: DEZOROPUZPQWPT-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.70
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene?

The IUPAC name of 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene (CID 19988134) is 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene.

What is the SMILES notation for 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene?

The canonical SMILES for 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene is CCCCCCC1CCC(CCC2CC=C(CCc3ccc(CC)c(F)c3)CC2)CC1.

What is the InChIKey of 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene?

The InChIKey is DEZOROPUZPQWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)19-20-28-21-22-29(4-2)30(31)23-28/h17,21-26H,3-16,18-20H2,1-2H3.

What are the key properties of 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene?

1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene has a molecular weight of 426.70 g/mol, XLogP of 9.60, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene is sourced from PubChem (CID 19988134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).