2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane

C16H23BO3 — CID 142617788

IUPAC2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)C(C)(C)O2)cc1OC1CCC1
InChIInChI=1S/C16H23BO3/c1-11-8-9-13(10-15(11)18-14-6-5-7-14)17-19-12(2)16(3,4)20-17/h8-10,12,14H,5-7H2,1-4H3
InChIKeyUKGCHSJNMCRWMX-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.84
Rot. Bonds3

About 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane

2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 142617788) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane
PubChem CID142617788
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)C(C)(C)O2)cc1OC1CCC1
InChIInChI=1S/C16H23BO3/c1-11-8-9-13(10-15(11)18-14-6-5-7-14)17-19-12(2)16(3,4)20-17/h8-10,12,14H,5-7H2,1-4H3
InChIKeyUKGCHSJNMCRWMX-UHFFFAOYSA-N
XLogP2.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane (CID 142617788) is 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane is Cc1ccc(B2OC(C)C(C)(C)O2)cc1OC1CCC1.
What is the InChIKey of 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is UKGCHSJNMCRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO3/c1-11-8-9-13(10-15(11)18-14-6-5-7-14)17-19-12(2)16(3,4)20-17/h8-10,12,14H,5-7H2,1-4H3.
What are the key properties of 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane?
2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 274.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142617788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).