1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene

C22H24O3 — CID 170196749

IUPAC1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene
SMILESCC#CCOc1cc(OCC#CC)c(OCC#CC)cc1C=C(C)C
InChIInChI=1S/C22H24O3/c1-6-9-12-23-20-17-22(25-14-11-8-3)21(24-13-10-7-2)16-19(20)15-18(4)5/h15-17H,12-14H2,1-5H3
InChIKeyPYPDZYJKHCYEPU-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.32
Rot. Bonds7

About 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene

1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene (PubChem CID 170196749) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene.

Molecular Properties

Compound Name1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene
PubChem CID170196749
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene
SMILESCC#CCOc1cc(OCC#CC)c(OCC#CC)cc1C=C(C)C
InChIInChI=1S/C22H24O3/c1-6-9-12-23-20-17-22(25-14-11-8-3)21(24-13-10-7-2)16-19(20)15-18(4)5/h15-17H,12-14H2,1-5H3
InChIKeyPYPDZYJKHCYEPU-UHFFFAOYSA-N
XLogP4.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene 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 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene?
The IUPAC name of 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene (CID 170196749) is 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene.
What is the SMILES notation for 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene?
The canonical SMILES for 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene is CC#CCOc1cc(OCC#CC)c(OCC#CC)cc1C=C(C)C.
What is the InChIKey of 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene?
The InChIKey is PYPDZYJKHCYEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-6-9-12-23-20-17-22(25-14-11-8-3)21(24-13-10-7-2)16-19(20)15-18(4)5/h15-17H,12-14H2,1-5H3.
What are the key properties of 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene?
1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene has a molecular weight of 336.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tris(but-2-ynoxy)-5-(2-methylprop-1-enyl)benzene is sourced from PubChem (CID 170196749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).