4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane

C22H39BO2 — CID 140748247

IUPAC4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESCC(C)CC1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1
InChIInChI=1S/C22H39BO2/c1-16(2)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23-24-21(3,4)22(5,6)25-23/h13,16-19H,7-12,14-15H2,1-6H3
InChIKeyQMJJIAPCIMAILH-UHFFFAOYSA-N
MW346.36 g/mol
LogP6.20
Rot. Bonds4

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

4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane (PubChem CID 140748247) has the molecular formula C22H39BO2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
PubChem CID140748247
Molecular FormulaC22H39BO2
Molecular Weight346.36 g/mol
Exact Mass346.30
IUPAC Name4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESCC(C)CC1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1
InChIInChI=1S/C22H39BO2/c1-16(2)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23-24-21(3,4)22(5,6)25-23/h13,16-19H,7-12,14-15H2,1-6H3
InChIKeyQMJJIAPCIMAILH-UHFFFAOYSA-N
XLogP6.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.36
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane (CID 140748247) is 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane is CC(C)CC1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is QMJJIAPCIMAILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BO2/c1-16(2)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23-24-21(3,4)22(5,6)25-23/h13,16-19H,7-12,14-15H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 346.36 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140748247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).