6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene

C31H49FO — CID 139866064

About 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene

6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139866064) has the molecular formula C31H49FO and a molecular weight of 456.73 g/mol. Its IUPAC name is 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139866064
• Molecular Formula: C31H49FO
• Molecular Weight: 456.73 g/mol
• Exact Mass: 456.38
• IUPAC Name: 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCC1CCc2cc(C3CCC4CC(OCCCC)CCC4C3)cc(F)c2C1
• InChI: InChI=1S/C31H49FO/c1-3-5-7-8-9-10-23-11-12-27-20-28(22-31(32)30(27)18-23)25-13-14-26-21-29(33-17-6-4-2)16-15-24(26)19-25/h20,22-26,29H,3-19,21H2,1-2H3
• InChIKey: UWKMHYKGZLWTAG-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.73
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene (CID 139866064) is 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCc2cc(C3CCC4CC(OCCCC)CCC4C3)cc(F)c2C1.

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

The InChIKey is UWKMHYKGZLWTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49FO/c1-3-5-7-8-9-10-23-11-12-27-20-28(22-31(32)30(27)18-23)25-13-14-26-21-29(33-17-6-4-2)16-15-24(26)19-25/h20,22-26,29H,3-19,21H2,1-2H3.

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

6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 456.73 g/mol, XLogP of 9.16, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139866064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).