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

C29H43F — CID 139865603

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

5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865603) has the molecular formula C29H43F and a molecular weight of 410.66 g/mol. Its IUPAC name is 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865603
• Molecular Formula: C29H43F
• Molecular Weight: 410.66 g/mol
• Exact Mass: 410.33
• IUPAC Name: 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/C1CCC2CC(c3ccc4c(c3F)CCC(CCCCCC)C4)CCC2C1
• InChI: InChI=1S/C29H43F/c1-3-5-6-7-9-22-11-16-27-25(19-22)15-17-28(29(27)30)26-14-13-23-18-21(8-4-2)10-12-24(23)20-26/h4,8,15,17,21-24,26H,3,5-7,9-14,16,18-20H2,1-2H3/b8-4+
• InChIKey: VAPOEYBEPNKGBR-XBXARRHUSA-N
• XLogP: 8.78
• 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	8.78
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 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 139865603) is 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is C/C=C/C1CCC2CC(c3ccc4c(c3F)CCC(CCCCCC)C4)CCC2C1.

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

The InChIKey is VAPOEYBEPNKGBR-XBXARRHUSA-N. The full InChI is InChI=1S/C29H43F/c1-3-5-6-7-9-22-11-16-27-25(19-22)15-17-28(29(27)30)26-14-13-23-18-21(8-4-2)10-12-24(23)20-26/h4,8,15,17,21-24,26H,3,5-7,9-14,16,18-20H2,1-2H3/b8-4+.

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

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

Where does this data come from?

All data for 5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).