1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene

C29H37F3O — CID 22384550

About 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene

1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene (PubChem CID 22384550) has the molecular formula C29H37F3O and a molecular weight of 458.61 g/mol. Its IUPAC name is 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene
• PubChem CID: 22384550
• Molecular Formula: C29H37F3O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.28
• IUPAC Name: 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene
• SMILES: C=CCOc1cc2ccc(C3CCC4CC(CCCCCC)CCC4C3)c(F)c2c(F)c1F
• InChI: InChI=1S/C29H37F3O/c1-3-5-6-7-8-19-9-10-21-17-22(12-11-20(21)16-19)24-14-13-23-18-25(33-15-4-2)28(31)29(32)26(23)27(24)30/h4,13-14,18-22H,2-3,5-12,15-17H2,1H3
• InChIKey: HLOYOINRWFVFNC-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene?

The IUPAC name of 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene (CID 22384550) is 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene.

What is the SMILES notation for 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene?

The canonical SMILES for 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene is C=CCOc1cc2ccc(C3CCC4CC(CCCCCC)CCC4C3)c(F)c2c(F)c1F.

What is the InChIKey of 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene?

The InChIKey is HLOYOINRWFVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3O/c1-3-5-6-7-8-19-9-10-21-17-22(12-11-20(21)16-19)24-14-13-23-18-25(33-15-4-2)28(31)29(32)26(23)27(24)30/h4,13-14,18-22H,2-3,5-12,15-17H2,1H3.

What are the key properties of 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene?

1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene has a molecular weight of 458.61 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene is sourced from PubChem (CID 22384550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).