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

C29H45F — CID 139865070

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

2-butyl-7-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865070) has the molecular formula C29H45F and a molecular weight of 412.68 g/mol. Its IUPAC name is 2-butyl-7-fluoro-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-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865070
• Molecular Formula: C29H45F
• Molecular Weight: 412.68 g/mol
• Exact Mass: 412.35
• IUPAC Name: 2-butyl-7-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCC1CCC2CC(c3cc4c(cc3F)CC(CCCC)CC4)CCC2C1
• InChI: InChI=1S/C29H45F/c1-3-5-7-9-22-10-12-24-18-26(15-14-23(24)16-22)28-19-25-13-11-21(8-6-4-2)17-27(25)20-29(28)30/h19-24,26H,3-18H2,1-2H3
• InChIKey: CBJLAWODQWZBJT-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.68
LogP ≤ 5	9.00
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-fluoro-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-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865070) is 2-butyl-7-fluoro-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-fluoro-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-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCC2CC(c3cc4c(cc3F)CC(CCCC)CC4)CCC2C1.

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

The InChIKey is CBJLAWODQWZBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F/c1-3-5-7-9-22-10-12-24-18-26(15-14-23(24)16-22)28-19-25-13-11-21(8-6-4-2)17-27(25)20-29(28)30/h19-24,26H,3-18H2,1-2H3.

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

2-butyl-7-fluoro-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 412.68 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-7-fluoro-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 139865070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).