4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane

C23H41BO2 — CID 145006030

IUPAC4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane
SMILESCCCC1CCC(C2CC=C(CB3OC(C)(C)C(C)(C)O3)CC2)CC1C
InChIInChI=1S/C23H41BO2/c1-7-8-19-13-14-21(15-17(19)2)20-11-9-18(10-12-20)16-24-25-22(3,4)23(5,6)26-24/h9,17,19-21H,7-8,10-16H2,1-6H3
InChIKeyXQWDVGGTQKTKCC-UHFFFAOYSA-N
MW360.39 g/mol
LogP6.66
Rot. Bonds5

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

4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane (PubChem CID 145006030) has the molecular formula C23H41BO2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane
PubChem CID145006030
Molecular FormulaC23H41BO2
Molecular Weight360.39 g/mol
Exact Mass360.32
IUPAC Name4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane
SMILESCCCC1CCC(C2CC=C(CB3OC(C)(C)C(C)(C)O3)CC2)CC1C
InChIInChI=1S/C23H41BO2/c1-7-8-19-13-14-21(15-17(19)2)20-11-9-18(10-12-20)16-24-25-22(3,4)23(5,6)26-24/h9,17,19-21H,7-8,10-16H2,1-6H3
InChIKeyXQWDVGGTQKTKCC-UHFFFAOYSA-N
XLogP6.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane (CID 145006030) is 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane is CCCC1CCC(C2CC=C(CB3OC(C)(C)C(C)(C)O3)CC2)CC1C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane?
The InChIKey is XQWDVGGTQKTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41BO2/c1-7-8-19-13-14-21(15-17(19)2)20-11-9-18(10-12-20)16-24-25-22(3,4)23(5,6)26-24/h9,17,19-21H,7-8,10-16H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[[4-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane has a molecular weight of 360.39 g/mol, XLogP of 6.66, 5 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-(3-methyl-4-propylcyclohexyl)cyclohexen-1-yl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 145006030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).