2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

C18H33BO2 — CID 145231205

IUPAC2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)C1(C)OB(C2=CCC(C(C)(C)C)CC2)OC1(C)C
InChIInChI=1S/C18H33BO2/c1-13(2)18(8)17(6,7)20-19(21-18)15-11-9-14(10-12-15)16(3,4)5/h11,13-14H,9-10,12H2,1-8H3
InChIKeyWKJHUYOHDMPGHG-UHFFFAOYSA-N
MW292.27 g/mol
LogP5.03
Rot. Bonds2

About 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane

2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 145231205) has the molecular formula C18H33BO2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
PubChem CID145231205
Molecular FormulaC18H33BO2
Molecular Weight292.27 g/mol
Exact Mass292.26
IUPAC Name2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)C1(C)OB(C2=CCC(C(C)(C)C)CC2)OC1(C)C
InChIInChI=1S/C18H33BO2/c1-13(2)18(8)17(6,7)20-19(21-18)15-11-9-14(10-12-15)16(3,4)5/h11,13-14H,9-10,12H2,1-8H3
InChIKeyWKJHUYOHDMPGHG-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.27
LogP ≤ 55.03
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 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane (CID 145231205) is 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is CC(C)C1(C)OB(C2=CCC(C(C)(C)C)CC2)OC1(C)C.
What is the InChIKey of 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is WKJHUYOHDMPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BO2/c1-13(2)18(8)17(6,7)20-19(21-18)15-11-9-14(10-12-15)16(3,4)5/h11,13-14H,9-10,12H2,1-8H3.
What are the key properties of 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane?
2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 292.27 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 145231205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).