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

C12H23B — CID 162405466

IUPACdimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCB(C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C12H23B/c1-8-10-6-9(12(10,2)3)7-11(8)13(4)5/h8-11H,6-7H2,1-5H3/t8-,9+,10-,11-/m1/s1
InChIKeyMOTQEJNKTDWMEE-LMLFDSFASA-N
MW178.13 g/mol
LogP3.81
Rot. Bonds1

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

dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 162405466) has the molecular formula C12H23B and a molecular weight of 178.13 g/mol. Its IUPAC name is dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Namedimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID162405466
Molecular FormulaC12H23B
Molecular Weight178.13 g/mol
Exact Mass178.19
IUPAC Namedimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCB(C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C12H23B/c1-8-10-6-9(12(10,2)3)7-11(8)13(4)5/h8-11H,6-7H2,1-5H3/t8-,9+,10-,11-/m1/s1
InChIKeyMOTQEJNKTDWMEE-LMLFDSFASA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 162405466) is dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is CB(C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is MOTQEJNKTDWMEE-LMLFDSFASA-N. The full InChI is InChI=1S/C12H23B/c1-8-10-6-9(12(10,2)3)7-11(8)13(4)5/h8-11H,6-7H2,1-5H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 178.13 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 162405466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).