prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane

C23H39B — CID 11244279

IUPACprop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane
SMILESC=CCB([C@@H]1C[C@@H]2[C@H](C[C@H]1C)C2(C)C)[C@@H]1C[C@@H]2[C@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C23H39B/c1-8-9-24(20-12-18-16(10-14(20)2)22(18,4)5)21-13-19-17(11-15(21)3)23(19,6)7/h8,14-21H,1,9-13H2,2-7H3/t14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
InChIKeyDOJXPVBTKHVRTE-RLEROFIGSA-N
MW326.38 g/mol
LogP6.81
Rot. Bonds4

About prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane

prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane (PubChem CID 11244279) has the molecular formula C23H39B and a molecular weight of 326.38 g/mol. Its IUPAC name is prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane.

Molecular Properties

Compound Nameprop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane
PubChem CID11244279
Molecular FormulaC23H39B
Molecular Weight326.38 g/mol
Exact Mass326.31
IUPAC Nameprop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane
SMILESC=CCB([C@@H]1C[C@@H]2[C@H](C[C@H]1C)C2(C)C)[C@@H]1C[C@@H]2[C@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C23H39B/c1-8-9-24(20-12-18-16(10-14(20)2)22(18,4)5)21-13-19-17(11-15(21)3)23(19,6)7/h8,14-21H,1,9-13H2,2-7H3/t14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
InChIKeyDOJXPVBTKHVRTE-RLEROFIGSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.38
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane?
The IUPAC name of prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane (CID 11244279) is prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane.
What is the SMILES notation for prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane?
The canonical SMILES for prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane is C=CCB([C@@H]1C[C@@H]2[C@H](C[C@H]1C)C2(C)C)[C@@H]1C[C@@H]2[C@H](C[C@H]1C)C2(C)C.
What is the InChIKey of prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane?
The InChIKey is DOJXPVBTKHVRTE-RLEROFIGSA-N. The full InChI is InChI=1S/C23H39B/c1-8-9-24(20-12-18-16(10-14(20)2)22(18,4)5)21-13-19-17(11-15(21)3)23(19,6)7/h8,14-21H,1,9-13H2,2-7H3/t14-,15-,16+,17+,18-,19-,20-,21-/m1/s1.
What are the key properties of prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane?
prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane has a molecular weight of 326.38 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl-bis[(1R,3R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]borane is sourced from PubChem (CID 11244279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).