methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane

C21H37BO — CID 5114394

IUPACmethoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESCOB(C1CC2CC(C1C)C2(C)C)C1CC2CC(C1C)C2(C)C
InChIInChI=1S/C21H37BO/c1-12-16-8-14(20(16,3)4)10-18(12)22(23-7)19-11-15-9-17(13(19)2)21(15,5)6/h12-19H,8-11H2,1-7H3
InChIKeyIAQXEQYLQNNXJC-UHFFFAOYSA-N
MW316.34 g/mol
LogP5.77
Rot. Bonds3

About methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane

methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (PubChem CID 5114394) has the molecular formula C21H37BO and a molecular weight of 316.34 g/mol. Its IUPAC name is methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.

Molecular Properties

Compound Namemethoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
PubChem CID5114394
Molecular FormulaC21H37BO
Molecular Weight316.34 g/mol
Exact Mass316.29
IUPAC Namemethoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESCOB(C1CC2CC(C1C)C2(C)C)C1CC2CC(C1C)C2(C)C
InChIInChI=1S/C21H37BO/c1-12-16-8-14(20(16,3)4)10-18(12)22(23-7)19-11-15-9-17(13(19)2)21(15,5)6/h12-19H,8-11H2,1-7H3
InChIKeyIAQXEQYLQNNXJC-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.34
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The IUPAC name of methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (CID 5114394) is methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.
What is the SMILES notation for methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The canonical SMILES for methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is COB(C1CC2CC(C1C)C2(C)C)C1CC2CC(C1C)C2(C)C.
What is the InChIKey of methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The InChIKey is IAQXEQYLQNNXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BO/c1-12-16-8-14(20(16,3)4)10-18(12)22(23-7)19-11-15-9-17(13(19)2)21(15,5)6/h12-19H,8-11H2,1-7H3.
What are the key properties of methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane has a molecular weight of 316.34 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is sourced from PubChem (CID 5114394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).