4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane

C16H29BO2 — CID 22901656

IUPAC4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane
SMILESCCB1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C16H29BO2/c1-2-17-18-15(13-9-5-3-6-10-13)16(19-17)14-11-7-4-8-12-14/h13-16H,2-12H2,1H3
InChIKeyCPSCOPNVLILSKG-UHFFFAOYSA-N
MW264.22 g/mol
LogP4.44
Rot. Bonds3

About 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane

4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane (PubChem CID 22901656) has the molecular formula C16H29BO2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane
PubChem CID22901656
Molecular FormulaC16H29BO2
Molecular Weight264.22 g/mol
Exact Mass264.23
IUPAC Name4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane
SMILESCCB1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C16H29BO2/c1-2-17-18-15(13-9-5-3-6-10-13)16(19-17)14-11-7-4-8-12-14/h13-16H,2-12H2,1H3
InChIKeyCPSCOPNVLILSKG-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dicyclohexyl-2-ethyl-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 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane?
The IUPAC name of 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane (CID 22901656) is 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane is CCB1OC(C2CCCCC2)C(C2CCCCC2)O1.
What is the InChIKey of 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane?
The InChIKey is CPSCOPNVLILSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BO2/c1-2-17-18-15(13-9-5-3-6-10-13)16(19-17)14-11-7-4-8-12-14/h13-16H,2-12H2,1H3.
What are the key properties of 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane?
4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane has a molecular weight of 264.22 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 22901656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).