1-but-3-ynyl-4-methylbenzene

C11H12 — CID 13407063

IUPAC1-but-3-ynyl-4-methylbenzene
SMILESC#CCCc1ccc(C)cc1
InChIInChI=1S/C11H12/c1-3-4-5-11-8-6-10(2)7-9-11/h1,6-9H,4-5H2,2H3
InChIKeyKRBJCKMNIJGEAN-UHFFFAOYSA-N
MW144.22 g/mol
LogP2.56
Rot. Bonds2

About 1-but-3-ynyl-4-methylbenzene

1-but-3-ynyl-4-methylbenzene (PubChem CID 13407063) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is 1-but-3-ynyl-4-methylbenzene.

Molecular Properties

Compound Name1-but-3-ynyl-4-methylbenzene
PubChem CID13407063
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name1-but-3-ynyl-4-methylbenzene
SMILESC#CCCc1ccc(C)cc1
InChIInChI=1S/C11H12/c1-3-4-5-11-8-6-10(2)7-9-11/h1,6-9H,4-5H2,2H3
InChIKeyKRBJCKMNIJGEAN-UHFFFAOYSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-4-methylbenzene 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-but-3-ynyl-4-methylbenzene?
The IUPAC name of 1-but-3-ynyl-4-methylbenzene (CID 13407063) is 1-but-3-ynyl-4-methylbenzene.
What is the SMILES notation for 1-but-3-ynyl-4-methylbenzene?
The canonical SMILES for 1-but-3-ynyl-4-methylbenzene is C#CCCc1ccc(C)cc1.
What is the InChIKey of 1-but-3-ynyl-4-methylbenzene?
The InChIKey is KRBJCKMNIJGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12/c1-3-4-5-11-8-6-10(2)7-9-11/h1,6-9H,4-5H2,2H3.
What are the key properties of 1-but-3-ynyl-4-methylbenzene?
1-but-3-ynyl-4-methylbenzene has a molecular weight of 144.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-methylbenzene is sourced from PubChem (CID 13407063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).