3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene

C28H35F3O — CID 22384542

About 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene

3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene (PubChem CID 22384542) has the molecular formula C28H35F3O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene.

Molecular Properties

• Compound Name: 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene
• PubChem CID: 22384542
• Molecular Formula: C28H35F3O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene
• SMILES: C/C=C/COc1cc2cc(C3CCC4CC(CCCC)CCC4C3)cc(F)c2c(F)c1F
• InChI: InChI=1S/C28H35F3O/c1-3-5-7-18-8-9-20-14-21(11-10-19(20)13-18)22-15-23-17-25(32-12-6-4-2)27(30)28(31)26(23)24(29)16-22/h4,6,15-21H,3,5,7-14H2,1-2H3/b6-4+
• InChIKey: FFXCZACJTPEJEK-GQCTYLIASA-N
• XLogP: 8.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene?

The IUPAC name of 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene (CID 22384542) is 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene.

What is the SMILES notation for 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene?

The canonical SMILES for 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene is C/C=C/COc1cc2cc(C3CCC4CC(CCCC)CCC4C3)cc(F)c2c(F)c1F.

What is the InChIKey of 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene?

The InChIKey is FFXCZACJTPEJEK-GQCTYLIASA-N. The full InChI is InChI=1S/C28H35F3O/c1-3-5-7-18-8-9-20-14-21(11-10-19(20)13-18)22-15-23-17-25(32-12-6-4-2)27(30)28(31)26(23)24(29)16-22/h4,6,15-21H,3,5,7-14H2,1-2H3/b6-4+.

What are the key properties of 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene?

3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene has a molecular weight of 444.58 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-but-2-enoxy]-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 22384542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).