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

C29H44F2 — CID 139864732

About 2-butyl-7,8-difluoro-6-(6-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864732) has the molecular formula C29H44F2 and a molecular weight of 430.67 g/mol. Its IUPAC name is 2-butyl-7,8-difluoro-6-(6-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139864732
• Molecular Formula: C29H44F2
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: 2-butyl-7,8-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCCC)CC4)CCC2C1
• InChI: InChI=1S/C29H44F2/c1-3-5-7-9-20-10-12-23-18-24(15-14-22(23)16-20)27-19-25-13-11-21(8-6-4-2)17-26(25)28(30)29(27)31/h19-24H,3-18H2,1-2H3
• InChIKey: FKVNSPFVJRFFNV-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139864732) is 2-butyl-7,8-difluoro-6-(6-pentyl-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-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCCC)CC4)CCC2C1.

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

The InChIKey is FKVNSPFVJRFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2/c1-3-5-7-9-20-10-12-23-18-24(15-14-22(23)16-20)27-19-25-13-11-21(8-6-4-2)17-26(25)28(30)29(27)31/h19-24H,3-18H2,1-2H3.

What are the key properties of 2-butyl-7,8-difluoro-6-(6-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 430.67 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-7,8-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).