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

C17H23BO2 — CID 139240145

IUPAC4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCc1cccc(/C=C/C=C/B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BO2/c1-14-9-8-11-15(13-14)10-6-7-12-18-19-16(2,3)17(4,5)20-18/h6-13H,1-5H3/b10-6+,12-7+
InChIKeyWYPZKBYEEXJZJL-QXZILWSFSA-N
MW270.18 g/mol
LogP4.20
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane (PubChem CID 139240145) has the molecular formula C17H23BO2 and a molecular weight of 270.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
PubChem CID139240145
Molecular FormulaC17H23BO2
Molecular Weight270.18 g/mol
Exact Mass270.18
IUPAC Name4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCc1cccc(/C=C/C=C/B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BO2/c1-14-9-8-11-15(13-14)10-6-7-12-18-19-16(2,3)17(4,5)20-18/h6-13H,1-5H3/b10-6+,12-7+
InChIKeyWYPZKBYEEXJZJL-QXZILWSFSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane (CID 139240145) is 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane is Cc1cccc(/C=C/C=C/B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
The InChIKey is WYPZKBYEEXJZJL-QXZILWSFSA-N. The full InChI is InChI=1S/C17H23BO2/c1-14-9-8-11-15(13-14)10-6-7-12-18-19-16(2,3)17(4,5)20-18/h6-13H,1-5H3/b10-6+,12-7+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane has a molecular weight of 270.18 g/mol, XLogP of 4.20, 3 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-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 139240145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).