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

C25H34F2 — CID 139865771

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

6-but-3-enyl-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865771) has the molecular formula C25H34F2 and a molecular weight of 372.54 g/mol. Its IUPAC name is 6-but-3-enyl-5,7-difluoro-2-(6-methyl-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-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865771
• Molecular Formula: C25H34F2
• Molecular Weight: 372.54 g/mol
• Exact Mass: 372.26
• IUPAC Name: 6-but-3-enyl-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: C=CCCc1c(F)cc2c(c1F)CCC(C1CCC3CC(C)CCC3C1)C2
• InChI: InChI=1S/C25H34F2/c1-3-4-5-23-24(26)15-21-14-20(10-11-22(21)25(23)27)19-9-8-17-12-16(2)6-7-18(17)13-19/h3,15-20H,1,4-14H2,2H3
• InChIKey: DQCNPWMQNOJFQS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.54
LogP ≤ 5	7.04
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-5,7-difluoro-2-(6-methyl-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-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865771) is 6-but-3-enyl-5,7-difluoro-2-(6-methyl-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-5,7-difluoro-2-(6-methyl-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-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is C=CCCc1c(F)cc2c(c1F)CCC(C1CCC3CC(C)CCC3C1)C2.

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

The InChIKey is DQCNPWMQNOJFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2/c1-3-4-5-23-24(26)15-21-14-20(10-11-22(21)25(23)27)19-9-8-17-12-16(2)6-7-18(17)13-19/h3,15-20H,1,4-14H2,2H3.

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

6-but-3-enyl-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 372.54 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-3-enyl-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).