2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

C29H43F — CID 139865912

About 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865912) has the molecular formula C29H43F and a molecular weight of 410.66 g/mol. Its IUPAC name is 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865912
• Molecular Formula: C29H43F
• Molecular Weight: 410.66 g/mol
• Exact Mass: 410.33
• IUPAC Name: 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/CCc1ccc2c(c1F)CCC(C1CCC3CC(CCCC)CCC3C1)C2
• InChI: InChI=1S/C29H43F/c1-3-5-7-9-22-12-15-27-20-26(16-17-28(27)29(22)30)25-14-13-23-18-21(8-6-4-2)10-11-24(23)19-25/h3,5,12,15,21,23-26H,4,6-11,13-14,16-20H2,1-2H3/b5-3+
• InChIKey: NUGPFWJUAAMSOY-HWKANZROSA-N
• XLogP: 8.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.66
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (CID 139865912) is 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/CCc1ccc2c(c1F)CCC(C1CCC3CC(CCCC)CCC3C1)C2.

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

The InChIKey is NUGPFWJUAAMSOY-HWKANZROSA-N. The full InChI is InChI=1S/C29H43F/c1-3-5-7-9-22-12-15-27-20-26(16-17-28(27)29(22)30)25-14-13-23-18-21(8-6-4-2)10-11-24(23)19-25/h3,5,12,15,21,23-26H,4,6-11,13-14,16-20H2,1-2H3/b5-3+.

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

2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 410.66 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).