2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H23BO2 — CID 56973224

IUPAC2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C)cc(CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H23BO2/c1-11-7-12(2)9-13(8-11)10-16-17-14(3,4)15(5,6)18-16/h7-9H,10H2,1-6H3
InChIKeyPPGGXAAJXNQIOQ-UHFFFAOYSA-N
MW246.16 g/mol
LogP3.48
Rot. Bonds2

About 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 56973224) has the molecular formula C15H23BO2 and a molecular weight of 246.16 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID56973224
Molecular FormulaC15H23BO2
Molecular Weight246.16 g/mol
Exact Mass246.18
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C)cc(CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H23BO2/c1-11-7-12(2)9-13(8-11)10-16-17-14(3,4)15(5,6)18-16/h7-9H,10H2,1-6H3
InChIKeyPPGGXAAJXNQIOQ-UHFFFAOYSA-N
XLogP3.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 53.48
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-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 56973224) is 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(C)cc(CB2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PPGGXAAJXNQIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO2/c1-11-7-12(2)9-13(8-11)10-16-17-14(3,4)15(5,6)18-16/h7-9H,10H2,1-6H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 246.16 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 56973224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).