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

C29H43F — CID 139865128

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

6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865128) has the molecular formula C29H43F and a molecular weight of 410.66 g/mol. Its IUPAC name is 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865128
• Molecular Formula: C29H43F
• Molecular Weight: 410.66 g/mol
• Exact Mass: 410.33
• IUPAC Name: 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3cc4c(cc3F)CC(CCCCC)CC4)CCC2C1
• InChI: InChI=1S/C29H43F/c1-3-5-7-9-22-11-13-25-19-28(29(30)20-27(25)17-22)26-15-14-23-16-21(8-6-4-2)10-12-24(23)18-26/h4,19-24,26H,2-3,5-18H2,1H3
• InChIKey: LCPBIVGMEZRTSG-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.66
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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

The IUPAC name of 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene (CID 139865128) is 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene is C=CCCC1CCC2CC(c3cc4c(cc3F)CC(CCCCC)CC4)CCC2C1.

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

The InChIKey is LCPBIVGMEZRTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F/c1-3-5-7-9-22-11-13-25-19-28(29(30)20-27(25)17-22)26-15-14-23-16-21(8-6-4-2)10-12-24(23)18-26/h4,19-24,26H,2-3,5-18H2,1H3.

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

6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 410.66 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).