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

C31H47FO — CID 139865803

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

6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865803) has the molecular formula C31H47FO and a molecular weight of 454.71 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865803
• Molecular Formula: C31H47FO
• Molecular Weight: 454.71 g/mol
• Exact Mass: 454.36
• IUPAC Name: 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/COc1cc(F)c2c(c1)CCC(C1CCC3CC(CCCCCCC)CCC3C1)C2
• InChI: InChI=1S/C31H47FO/c1-3-5-7-8-9-10-23-11-12-25-19-26(14-13-24(25)18-23)27-15-16-28-20-29(33-17-6-4-2)22-31(32)30(28)21-27/h4,6,20,22-27H,3,5,7-19,21H2,1-2H3/b6-4+
• InChIKey: OPQGSWRQPLNLJA-GQCTYLIASA-N
• XLogP: 9.08
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.71
LogP ≤ 5	9.08
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 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865803) is 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is C/C=C/COc1cc(F)c2c(c1)CCC(C1CCC3CC(CCCCCCC)CCC3C1)C2.

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

The InChIKey is OPQGSWRQPLNLJA-GQCTYLIASA-N. The full InChI is InChI=1S/C31H47FO/c1-3-5-7-8-9-10-23-11-12-25-19-26(14-13-24(25)18-23)27-15-16-28-20-29(33-17-6-4-2)22-31(32)30(28)21-27/h4,6,20,22-27H,3,5,7-19,21H2,1-2H3/b6-4+.

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

6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 454.71 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-but-2-enoxy]-8-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).