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

C14H21BO3 — CID 71256749

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H21BO3/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h6-10,16H,1-5H3
InChIKeyXYJVUQXMTOMREX-UHFFFAOYSA-N
MW248.13 g/mol
LogP2.04
Rot. Bonds2

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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (PubChem CID 71256749) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
PubChem CID71256749
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H21BO3/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h6-10,16H,1-5H3
InChIKeyXYJVUQXMTOMREX-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (CID 71256749) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is CC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The InChIKey is XYJVUQXMTOMREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO3/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h6-10,16H,1-5H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol has a molecular weight of 248.13 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is sourced from PubChem (CID 71256749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).