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

C23H39B — CID 11034745

IUPACprop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane
SMILESC=CCB([C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C)[C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C
InChIInChI=1S/C23H39B/c1-8-13-24(20-14(2)9-11-16-18(20)22(16,4)5)21-15(3)10-12-17-19(21)23(17,6)7/h8,14-21H,1,9-13H2,2-7H3/t14-,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyNPBJLVHBYVZRLH-CZNXBAGKSA-N
MW326.38 g/mol
LogP6.81
Rot. Bonds4

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

prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane (PubChem CID 11034745) has the molecular formula C23H39B and a molecular weight of 326.38 g/mol. Its IUPAC name is prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane.

Molecular Properties

Compound Nameprop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane
PubChem CID11034745
Molecular FormulaC23H39B
Molecular Weight326.38 g/mol
Exact Mass326.31
IUPAC Nameprop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane
SMILESC=CCB([C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C)[C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C
InChIInChI=1S/C23H39B/c1-8-13-24(20-14(2)9-11-16-18(20)22(16,4)5)21-15(3)10-12-17-19(21)23(17,6)7/h8,14-21H,1,9-13H2,2-7H3/t14-,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyNPBJLVHBYVZRLH-CZNXBAGKSA-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[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
The IUPAC name of prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane (CID 11034745) is prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane.
What is the SMILES notation for prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
The canonical SMILES for prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane is C=CCB([C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C)[C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C.
What is the InChIKey of prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
The InChIKey is NPBJLVHBYVZRLH-CZNXBAGKSA-N. The full InChI is InChI=1S/C23H39B/c1-8-13-24(20-14(2)9-11-16-18(20)22(16,4)5)21-15(3)10-12-17-19(21)23(17,6)7/h8,14-21H,1,9-13H2,2-7H3/t14-,15-,16+,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
prop-2-enyl-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-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[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane is sourced from PubChem (CID 11034745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).