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

C26H35F — CID 22383068

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

6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 22383068) has the molecular formula C26H35F and a molecular weight of 366.56 g/mol. Its IUPAC name is 6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 22383068
• Molecular Formula: C26H35F
• Molecular Weight: 366.56 g/mol
• Exact Mass: 366.27
• IUPAC Name: 6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
• SMILES: C=CCCc1ccc2c(c1)CCC(C1CCC3CC(/C=C/F)CCC3C1)C2
• InChI: InChI=1S/C26H35F/c1-2-3-4-19-5-7-23-17-25(11-9-21(23)15-19)26-12-10-22-16-20(13-14-27)6-8-24(22)18-26/h2,5,7,13-15,20,22,24-26H,1,3-4,6,8-12,16-18H2/b14-13+
• InChIKey: KTZIPGNYTMPNKU-BUHFOSPRSA-N
• XLogP: 7.23
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.56
LogP ≤ 5	7.23
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-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 22383068) is 6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is C=CCCc1ccc2c(c1)CCC(C1CCC3CC(/C=C/F)CCC3C1)C2.

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

The InChIKey is KTZIPGNYTMPNKU-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H35F/c1-2-3-4-19-5-7-23-17-25(11-9-21(23)15-19)26-12-10-22-16-20(13-14-27)6-8-24(22)18-26/h2,5,7,13-15,20,22,24-26H,1,3-4,6,8-12,16-18H2/b14-13+.

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

6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 366.56 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 22383068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).