hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C24H47B — CID 134906549

About hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 134906549) has the molecular formula C24H47B and a molecular weight of 346.45 g/mol. Its IUPAC name is hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

• Compound Name: hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• PubChem CID: 134906549
• Molecular Formula: C24H47B
• Molecular Weight: 346.45 g/mol
• Exact Mass: 346.38
• IUPAC Name: hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• SMILES: CCCCCCCCB(CCCCCC)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
• InChI: InChI=1S/C24H47B/c1-6-8-10-12-13-15-17-25(16-14-11-9-7-2)23-19-21-18-22(20(23)3)24(21,4)5/h20-23H,6-19H2,1-5H3/t20-,21+,22-,23-/m1/s1
• InChIKey: SARDKHWRSMGZDI-KAOXLYBCSA-N
• XLogP: 8.49
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.45
LogP ≤ 5	8.49
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The IUPAC name of hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 134906549) is hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

What is the SMILES notation for hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The canonical SMILES for hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is CCCCCCCCB(CCCCCC)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.

What is the InChIKey of hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The InChIKey is SARDKHWRSMGZDI-KAOXLYBCSA-N. The full InChI is InChI=1S/C24H47B/c1-6-8-10-12-13-15-17-25(16-14-11-9-7-2)23-19-21-18-22(20(23)3)24(21,4)5/h20-23H,6-19H2,1-5H3/t20-,21+,22-,23-/m1/s1.

What are the key properties of hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 346.45 g/mol, XLogP of 8.49, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 134906549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).