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

C26H31F3O — CID 22383298

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

3-[(E)-but-2-enoxy]-6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene (PubChem CID 22383298) has the molecular formula C26H31F3O and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-6-(6-ethyl-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-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene
• PubChem CID: 22383298
• Molecular Formula: C26H31F3O
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.23
• IUPAC Name: 3-[(E)-but-2-enoxy]-6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene
• SMILES: C/C=C/COc1cc2cc(C3CCC4CC(CC)CCC4C3)cc(F)c2c(F)c1F
• InChI: InChI=1S/C26H31F3O/c1-3-5-10-30-23-15-21-13-20(14-22(27)24(21)26(29)25(23)28)19-9-8-17-11-16(4-2)6-7-18(17)12-19/h3,5,13-19H,4,6-12H2,1-2H3/b5-3+
• InChIKey: VTRXEIVUJDIUEW-HWKANZROSA-N
• XLogP: 7.92
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	7.92
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-ethyl-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-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene (CID 22383298) is 3-[(E)-but-2-enoxy]-6-(6-ethyl-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-ethyl-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-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene is C/C=C/COc1cc2cc(C3CCC4CC(CC)CCC4C3)cc(F)c2c(F)c1F.

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

The InChIKey is VTRXEIVUJDIUEW-HWKANZROSA-N. The full InChI is InChI=1S/C26H31F3O/c1-3-5-10-30-23-15-21-13-20(14-22(27)24(21)26(29)25(23)28)19-9-8-17-11-16(4-2)6-7-18(17)12-19/h3,5,13-19H,4,6-12H2,1-2H3/b5-3+.

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

3-[(E)-but-2-enoxy]-6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene has a molecular weight of 416.53 g/mol, XLogP of 7.92, 5 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-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 22383298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).