2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane

C18H33BO2 — CID 20816344

IUPAC2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESCC(C)(C)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C18H33BO2/c1-18(2,3)19-20-16(14-10-6-4-7-11-14)17(21-19)15-12-8-5-9-13-15/h14-17H,4-13H2,1-3H3
InChIKeyJTKVRCQUAFWFTI-UHFFFAOYSA-N
MW292.27 g/mol
LogP5.22
Rot. Bonds2

About 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane

2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane (PubChem CID 20816344) has the molecular formula C18H33BO2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane
PubChem CID20816344
Molecular FormulaC18H33BO2
Molecular Weight292.27 g/mol
Exact Mass292.26
IUPAC Name2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESCC(C)(C)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C18H33BO2/c1-18(2,3)19-20-16(14-10-6-4-7-11-14)17(21-19)15-12-8-5-9-13-15/h14-17H,4-13H2,1-3H3
InChIKeyJTKVRCQUAFWFTI-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.27
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The IUPAC name of 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane (CID 20816344) is 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane is CC(C)(C)B1OC(C2CCCCC2)C(C2CCCCC2)O1.
What is the InChIKey of 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The InChIKey is JTKVRCQUAFWFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BO2/c1-18(2,3)19-20-16(14-10-6-4-7-11-14)17(21-19)15-12-8-5-9-13-15/h14-17H,4-13H2,1-3H3.
What are the key properties of 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane?
2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane has a molecular weight of 292.27 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 20816344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).