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

C25H29F3 — CID 22383792

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

3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22383792) has the molecular formula C25H29F3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22383792
• Molecular Formula: C25H29F3
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.22
• IUPAC Name: 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: C=CCCc1cc2ccc(C3CCC4CC(C)CCC4C3)c(F)c2c(F)c1F
• InChI: InChI=1S/C25H29F3/c1-3-4-5-20-14-19-10-11-21(24(27)22(19)25(28)23(20)26)18-9-8-16-12-15(2)6-7-17(16)13-18/h3,10-11,14-18H,1,4-9,12-13H2,2H3
• InChIKey: ZLUMVJJVAABZJD-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	7.70
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 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22383792) is 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C=CCCc1cc2ccc(C3CCC4CC(C)CCC4C3)c(F)c2c(F)c1F.

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

The InChIKey is ZLUMVJJVAABZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3/c1-3-4-5-20-14-19-10-11-21(24(27)22(19)25(28)23(20)26)18-9-8-16-12-15(2)6-7-17(16)13-18/h3,10-11,14-18H,1,4-9,12-13H2,2H3.

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

3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 386.50 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22383792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).