2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C25H48B2O4 — CID 176911861

IUPAC2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCCCC(B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C25H48B2O4/c1-22(2)23(3,4)29-26(28-22)19-15-10-9-14-18-21(20-16-12-11-13-17-20)27-30-24(5,6)25(7,8)31-27/h20-21H,9-19H2,1-8H3
InChIKeyVSRXYESBAPRLNU-UHFFFAOYSA-N
MW434.28 g/mol
LogP7.07
Rot. Bonds9

About 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 176911861) has the molecular formula C25H48B2O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID176911861
Molecular FormulaC25H48B2O4
Molecular Weight434.28 g/mol
Exact Mass434.37
IUPAC Name2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCCCC(B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C25H48B2O4/c1-22(2)23(3,4)29-26(28-22)19-15-10-9-14-18-21(20-16-12-11-13-17-20)27-30-24(5,6)25(7,8)31-27/h20-21H,9-19H2,1-8H3
InChIKeyVSRXYESBAPRLNU-UHFFFAOYSA-N
XLogP7.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.28
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 176911861) is 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CCCCCCC(B2OC(C)(C)C(C)(C)O2)C2CCCCC2)OC1(C)C.
What is the InChIKey of 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VSRXYESBAPRLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48B2O4/c1-22(2)23(3,4)29-26(28-22)19-15-10-9-14-18-21(20-16-12-11-13-17-20)27-30-24(5,6)25(7,8)31-27/h20-21H,9-19H2,1-8H3.
What are the key properties of 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 434.28 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 176911861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).