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

C25H35F — CID 139865958

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

6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865958) has the molecular formula C25H35F and a molecular weight of 354.55 g/mol. Its IUPAC name is 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865958
• Molecular Formula: C25H35F
• Molecular Weight: 354.55 g/mol
• Exact Mass: 354.27
• IUPAC Name: 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc4c(c3F)CCC(C)C4)CCC2C1
• InChI: InChI=1S/C25H35F/c1-3-4-5-18-7-8-20-16-22(10-9-19(20)15-18)24-13-11-21-14-17(2)6-12-23(21)25(24)26/h3,11,13,17-20,22H,1,4-10,12,14-16H2,2H3
• InChIKey: OZMQTHOKMYINBN-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.55
LogP ≤ 5	7.22
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 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene (CID 139865958) is 6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-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)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene is C=CCCC1CCC2CC(c3ccc4c(c3F)CCC(C)C4)CCC2C1.

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

The InChIKey is OZMQTHOKMYINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F/c1-3-4-5-18-7-8-20-16-22(10-9-19(20)15-18)24-13-11-21-14-17(2)6-12-23(21)25(24)26/h3,11,13,17-20,22H,1,4-10,12,14-16H2,2H3.

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

6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 354.55 g/mol, XLogP of 7.22, 4 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)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).