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

C30H44F2 — CID 139865741

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

7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865741) has the molecular formula C30H44F2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865741
• Molecular Formula: C30H44F2
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/CCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCCCC)CC4)CCC2C1
• InChI: InChI=1S/C30H44F2/c1-3-5-7-9-21-11-13-24-19-25(16-15-23(24)17-21)28-20-26-14-12-22(10-8-6-4-2)18-27(26)29(31)30(28)32/h3,5,20-25H,4,6-19H2,1-2H3/b5-3+
• InChIKey: QTPCKAVUVGHUEA-HWKANZROSA-N
• XLogP: 9.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	9.31
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 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene (CID 139865741) is 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene is C/C=C/CCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCCCC)CC4)CCC2C1.

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

The InChIKey is QTPCKAVUVGHUEA-HWKANZROSA-N. The full InChI is InChI=1S/C30H44F2/c1-3-5-7-9-21-11-13-24-19-25(16-15-23(24)17-21)28-20-26-14-12-22(10-8-6-4-2)18-27(26)29(31)30(28)32/h3,5,20-25H,4,6-19H2,1-2H3/b5-3+.

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

7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 442.68 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).