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

C14H21BO3 — CID 58685604

IUPAC2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCC1(C)OB(c2cccc(CCO)c2)OC1(C)C
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10,16H,8-9H2,1-4H3
InChIKeyNJOVPKLUJRKAGP-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.52
Rot. Bonds3

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

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (PubChem CID 58685604) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
PubChem CID58685604
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCC1(C)OB(c2cccc(CCO)c2)OC1(C)C
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10,16H,8-9H2,1-4H3
InChIKeyNJOVPKLUJRKAGP-UHFFFAOYSA-N
XLogP1.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.52
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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (CID 58685604) is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.
What is the SMILES notation for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The canonical SMILES for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is CC1(C)OB(c2cccc(CCO)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The InChIKey is NJOVPKLUJRKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10,16H,8-9H2,1-4H3.
What are the key properties of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol has a molecular weight of 248.13 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is sourced from PubChem (CID 58685604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).