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

C30H39F3O — CID 22383047

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

7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22383047) has the molecular formula C30H39F3O and a molecular weight of 472.64 g/mol. Its IUPAC name is 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22383047
• Molecular Formula: C30H39F3O
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.30
• IUPAC Name: 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: C/C=C/COc1ccc2cc(C3CCC4CC(CCCCCC)CCC4C3)c(F)c(F)c2c1F
• InChI: InChI=1S/C30H39F3O/c1-3-5-7-8-9-20-10-11-22-18-23(13-12-21(22)17-20)25-19-24-14-15-26(34-16-6-4-2)29(32)27(24)30(33)28(25)31/h4,6,14-15,19-23H,3,5,7-13,16-18H2,1-2H3/b6-4+
• InChIKey: QJTFATHGXBMANK-GQCTYLIASA-N
• XLogP: 9.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	9.48
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 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22383047) is 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C/C=C/COc1ccc2cc(C3CCC4CC(CCCCCC)CCC4C3)c(F)c(F)c2c1F.

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

The InChIKey is QJTFATHGXBMANK-GQCTYLIASA-N. The full InChI is InChI=1S/C30H39F3O/c1-3-5-7-8-9-20-10-11-22-18-23(13-12-21(22)17-20)25-19-24-14-15-26(34-16-6-4-2)29(32)27(24)30(33)28(25)31/h4,6,14-15,19-23H,3,5,7-13,16-18H2,1-2H3/b6-4+.

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

7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 472.64 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22383047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).