[(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C23H38BCl — CID 100967633

About [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

[(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 100967633) has the molecular formula C23H38BCl and a molecular weight of 360.82 g/mol. Its IUPAC name is [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

• Compound Name: [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• PubChem CID: 100967633
• Molecular Formula: C23H38BCl
• Molecular Weight: 360.82 g/mol
• Exact Mass: 360.28
• IUPAC Name: [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• SMILES: C[C@H]1[C@H](B(C/C=C/Cl)[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H38BCl/c1-14-18-10-16(22(18,3)4)12-20(14)24(8-7-9-25)21-13-17-11-19(15(21)2)23(17,5)6/h7,9,14-21H,8,10-13H2,1-6H3/b9-7+/t14-,15-,16-,17-,18+,19+,20-,21-/m1/s1
• InChIKey: SMCIOXKEBYLVNZ-GQNXAHQVSA-N
• XLogP: 7.38
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.82
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 100967633) is [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

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

The canonical SMILES for [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is C[C@H]1[C@H](B(C/C=C/Cl)[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C.

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

The InChIKey is SMCIOXKEBYLVNZ-GQNXAHQVSA-N. The full InChI is InChI=1S/C23H38BCl/c1-14-18-10-16(22(18,3)4)12-20(14)24(8-7-9-25)21-13-17-11-19(15(21)2)23(17,5)6/h7,9,14-21H,8,10-13H2,1-6H3/b9-7+/t14-,15-,16-,17-,18+,19+,20-,21-/m1/s1.

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

[(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 360.82 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 100967633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).