4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane

C15H19BO2 — CID 155819607

IUPAC4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane
SMILESCC#Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H19BO2/c1-6-9-12-10-7-8-11-13(12)16-17-14(2,3)15(4,5)18-16/h7-8,10-11H,1-5H3
InChIKeyXYZIUWDLNXGBRT-UHFFFAOYSA-N
MW242.13 g/mol
LogP2.36
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane (PubChem CID 155819607) has the molecular formula C15H19BO2 and a molecular weight of 242.13 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane
PubChem CID155819607
Molecular FormulaC15H19BO2
Molecular Weight242.13 g/mol
Exact Mass242.15
IUPAC Name4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane
SMILESCC#Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H19BO2/c1-6-9-12-10-7-8-11-13(12)16-17-14(2,3)15(4,5)18-16/h7-8,10-11H,1-5H3
InChIKeyXYZIUWDLNXGBRT-UHFFFAOYSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 175127785
CID 175127785
2-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75487393
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 130141690
CID 131579330
CID 131579330
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146002621
4,4,5,5-tetramethyl-2-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 122382855
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998
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
3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 163817382
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane (CID 155819607) is 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane is CC#Cc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane?
The InChIKey is XYZIUWDLNXGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO2/c1-6-9-12-10-7-8-11-13(12)16-17-14(2,3)15(4,5)18-16/h7-8,10-11H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane has a molecular weight of 242.13 g/mol, XLogP of 2.36, 1 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-prop-1-ynylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 155819607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).