2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H40B2O4 — CID 176911835

IUPAC2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCC(B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H40B2O4/c1-18(2)19(3,4)25-22(24-18)15-14-17(16-12-10-9-11-13-16)23-26-20(5,6)21(7,8)27-23/h16-17H,9-15H2,1-8H3
InChIKeyXAKMRFMXGWLWLX-UHFFFAOYSA-N
MW378.17 g/mol
LogP5.51
Rot. Bonds5

About 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 176911835) has the molecular formula C21H40B2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID176911835
Molecular FormulaC21H40B2O4
Molecular Weight378.17 g/mol
Exact Mass378.31
IUPAC Name2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCC(B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H40B2O4/c1-18(2)19(3,4)25-22(24-18)15-14-17(16-12-10-9-11-13-16)23-26-20(5,6)21(7,8)27-23/h16-17H,9-15H2,1-8H3
InChIKeyXAKMRFMXGWLWLX-UHFFFAOYSA-N
XLogP5.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.17
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 176911835) is 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CCC(B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C.
What is the InChIKey of 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XAKMRFMXGWLWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40B2O4/c1-18(2)19(3,4)25-22(24-18)15-14-17(16-12-10-9-11-13-16)23-26-20(5,6)21(7,8)27-23/h16-17H,9-15H2,1-8H3.
What are the key properties of 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 378.17 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 176911835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).