2-[2-(4-methylphenyl)ethynyl]oxolane

C13H14O — CID 102141441

IUPAC2-[2-(4-methylphenyl)ethynyl]oxolane
SMILESCc1ccc(C#CC2CCCO2)cc1
InChIInChI=1S/C13H14O/c1-11-4-6-12(7-5-11)8-9-13-3-2-10-14-13/h4-7,13H,2-3,10H2,1H3
InChIKeyXJBUYSJJYZJJJT-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.53
Rot. Bonds

About 2-[2-(4-methylphenyl)ethynyl]oxolane

2-[2-(4-methylphenyl)ethynyl]oxolane (PubChem CID 102141441) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynyl]oxolane.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynyl]oxolane
PubChem CID102141441
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-[2-(4-methylphenyl)ethynyl]oxolane
SMILESCc1ccc(C#CC2CCCO2)cc1
InChIInChI=1S/C13H14O/c1-11-4-6-12(7-5-11)8-9-13-3-2-10-14-13/h4-7,13H,2-3,10H2,1H3
InChIKeyXJBUYSJJYZJJJT-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethynyl]oxolane?
The IUPAC name of 2-[2-(4-methylphenyl)ethynyl]oxolane (CID 102141441) is 2-[2-(4-methylphenyl)ethynyl]oxolane.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynyl]oxolane?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynyl]oxolane is Cc1ccc(C#CC2CCCO2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynyl]oxolane?
The InChIKey is XJBUYSJJYZJJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-11-4-6-12(7-5-11)8-9-13-3-2-10-14-13/h4-7,13H,2-3,10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethynyl]oxolane?
2-[2-(4-methylphenyl)ethynyl]oxolane has a molecular weight of 186.25 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynyl]oxolane is sourced from PubChem (CID 102141441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).