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

C29H42F2 — CID 139864787

About 6-but-3-enyl-5,7-difluoro-2-(6-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864787) has the molecular formula C29H42F2 and a molecular weight of 428.65 g/mol. Its IUPAC name is 6-but-3-enyl-5,7-difluoro-2-(6-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139864787
• Molecular Formula: C29H42F2
• Molecular Weight: 428.65 g/mol
• Exact Mass: 428.33
• IUPAC Name: 6-but-3-enyl-5,7-difluoro-2-(6-pentyl-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(CCCCC)CCC3C1)C2
• InChI: InChI=1S/C29H42F2/c1-3-5-7-8-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-26-25(18-24)19-28(30)27(29(26)31)9-6-4-2/h4,19-24H,2-3,5-18H2,1H3
• InChIKey: MFJSDSWHCVQEOQ-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.65
LogP ≤ 5	8.60
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 6-but-3-enyl-5,7-difluoro-2-(6-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139864787) is 6-but-3-enyl-5,7-difluoro-2-(6-pentyl-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-pentyl-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-pentyl-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(CCCCC)CCC3C1)C2.

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

The InChIKey is MFJSDSWHCVQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2/c1-3-5-7-8-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-26-25(18-24)19-28(30)27(29(26)31)9-6-4-2/h4,19-24H,2-3,5-18H2,1H3.

What are the key properties of 6-but-3-enyl-5,7-difluoro-2-(6-pentyl-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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 428.65 g/mol, XLogP of 8.60, 8 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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).