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

C16H23BO3 — CID 58494094

IUPAC2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCO/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H23BO3/c1-12-13(10-11-18-6)8-7-9-14(12)17-19-15(2,3)16(4,5)20-17/h7-11H,1-6H3/b11-10+
InChIKeyCOXZDBXYCOABFJ-ZHACJKMWSA-N
MW274.17 g/mol
LogP2.91
Rot. Bonds3

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

2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58494094) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID58494094
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCO/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H23BO3/c1-12-13(10-11-18-6)8-7-9-14(12)17-19-15(2,3)16(4,5)20-17/h7-11H,1-6H3/b11-10+
InChIKeyCOXZDBXYCOABFJ-ZHACJKMWSA-N
XLogP2.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154604931
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 136785589
2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 130141132
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazine
CID 68525635
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 102493581
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 123891792
N-(2-methoxyethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 146170341
methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate
CID 178109342

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58494094) is 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CO/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is COXZDBXYCOABFJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H23BO3/c1-12-13(10-11-18-6)8-7-9-14(12)17-19-15(2,3)16(4,5)20-17/h7-11H,1-6H3/b11-10+.
What are the key properties of 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 274.17 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58494094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).