[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

C14H21BO3 — CID 56776722

IUPAC[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO
InChIInChI=1S/C14H21BO3/c1-10-6-7-12(8-11(10)9-16)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3
InChIKeyHLEBNLQFGHQIKK-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.79
Rot. Bonds2

About [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 56776722) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
PubChem CID56776722
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO
InChIInChI=1S/C14H21BO3/c1-10-6-7-12(8-11(10)9-16)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3
InChIKeyHLEBNLQFGHQIKK-UHFFFAOYSA-N
XLogP1.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.79
H-Bond Donors ≤ 51
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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 56776722) is [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO.
What is the InChIKey of [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The InChIKey is HLEBNLQFGHQIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO3/c1-10-6-7-12(8-11(10)9-16)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3.
What are the key properties of [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 248.13 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 56776722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).