1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene

C31H43F — CID 22383200

About 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene

1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene (PubChem CID 22383200) has the molecular formula C31H43F and a molecular weight of 434.68 g/mol. Its IUPAC name is 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 22383200
• Molecular Formula: C31H43F
• Molecular Weight: 434.68 g/mol
• Exact Mass: 434.33
• IUPAC Name: 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1ccc2cc(C3CCC4CC(CCCCCC)CCC4C3)ccc2c1F
• InChI: InChI=1S/C31H43F/c1-3-5-7-9-10-23-12-13-26-21-27(16-15-25(26)20-23)28-18-19-30-29(22-28)17-14-24(31(30)32)11-8-6-4-2/h4,6,14,17-19,22-23,25-27H,3,5,7-13,15-16,20-21H2,1-2H3/b6-4+
• InChIKey: QDGFBZOORNCOJW-GQCTYLIASA-N
• XLogP: 9.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.68
LogP ≤ 5	9.76
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-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene?

The IUPAC name of 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene (CID 22383200) is 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene?

The canonical SMILES for 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1ccc2cc(C3CCC4CC(CCCCCC)CCC4C3)ccc2c1F.

What is the InChIKey of 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene?

The InChIKey is QDGFBZOORNCOJW-GQCTYLIASA-N. The full InChI is InChI=1S/C31H43F/c1-3-5-7-9-10-23-12-13-26-21-27(16-15-25(26)20-23)28-18-19-30-29(22-28)17-14-24(31(30)32)11-8-6-4-2/h4,6,14,17-19,22-23,25-27H,3,5,7-13,15-16,20-21H2,1-2H3/b6-4+.

What are the key properties of 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene?

1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene has a molecular weight of 434.68 g/mol, XLogP of 9.76, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 22383200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).