2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C30H46F2O — CID 139865700

About 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865700) has the molecular formula C30H46F2O and a molecular weight of 460.69 g/mol. Its IUPAC name is 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865700
• Molecular Formula: C30H46F2O
• Molecular Weight: 460.69 g/mol
• Exact Mass: 460.35
• IUPAC Name: 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCOC1CCC2CC(c3cc4c(c(F)c3F)CC(CCCC)CC4)CCC2C1
• InChI: InChI=1S/C30H46F2O/c1-3-5-7-8-16-33-26-15-14-22-18-24(13-12-23(22)19-26)28-20-25-11-10-21(9-6-4-2)17-27(25)29(31)30(28)32/h20-24,26H,3-19H2,1-2H3
• InChIKey: WKXFOHULDHPVLL-UHFFFAOYSA-N
• XLogP: 8.91
• 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	460.69
LogP ≤ 5	8.91
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 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865700) is 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCOC1CCC2CC(c3cc4c(c(F)c3F)CC(CCCC)CC4)CCC2C1.

What is the InChIKey of 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is WKXFOHULDHPVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2O/c1-3-5-7-8-16-33-26-15-14-22-18-24(13-12-23(22)19-26)28-20-25-11-10-21(9-6-4-2)17-27(25)29(31)30(28)32/h20-24,26H,3-19H2,1-2H3.

What are the key properties of 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 460.69 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-7,8-difluoro-6-(6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).