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

C14H21BO2 — CID 71306037

IUPAC4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane
SMILESCc1ccccc1CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BO2/c1-11-8-6-7-9-12(11)10-15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3
InChIKeyFXACVPIKPLPIBV-UHFFFAOYSA-N
MW232.13 g/mol
LogP3.17
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane (PubChem CID 71306037) has the molecular formula C14H21BO2 and a molecular weight of 232.13 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane
PubChem CID71306037
Molecular FormulaC14H21BO2
Molecular Weight232.13 g/mol
Exact Mass232.16
IUPAC Name4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane
SMILESCc1ccccc1CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BO2/c1-11-8-6-7-9-12(11)10-15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3
InChIKeyFXACVPIKPLPIBV-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 53.17
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-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane (CID 71306037) is 4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane is Cc1ccccc1CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane?
The InChIKey is FXACVPIKPLPIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO2/c1-11-8-6-7-9-12(11)10-15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane has a molecular weight of 232.13 g/mol, XLogP of 3.17, 2 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-[(2-methylphenyl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 71306037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).