2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol

C13H14O3 — CID 142674424

IUPAC2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol
SMILESCc1ccccc1C#CC1OCC(O)C1O
InChIInChI=1S/C13H14O3/c1-9-4-2-3-5-10(9)6-7-12-13(15)11(14)8-16-12/h2-5,11-15H,8H2,1H3
InChIKeyATMVTZGPCXBVMH-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.47
Rot. Bonds

About 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol

2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol (PubChem CID 142674424) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol
PubChem CID142674424
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol
SMILESCc1ccccc1C#CC1OCC(O)C1O
InChIInChI=1S/C13H14O3/c1-9-4-2-3-5-10(9)6-7-12-13(15)11(14)8-16-12/h2-5,11-15H,8H2,1H3
InChIKeyATMVTZGPCXBVMH-UHFFFAOYSA-N
XLogP0.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methylphenyl)ethynyl]oxolane-3,4-diol?
The IUPAC name of 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol (CID 142674424) is 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol.
What is the SMILES notation for 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol?
The canonical SMILES for 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol is Cc1ccccc1C#CC1OCC(O)C1O.
What is the InChIKey of 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol?
The InChIKey is ATMVTZGPCXBVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9-4-2-3-5-10(9)6-7-12-13(15)11(14)8-16-12/h2-5,11-15H,8H2,1H3.
What are the key properties of 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol?
2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol has a molecular weight of 218.25 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)ethynyl]oxolane-3,4-diol is sourced from PubChem (CID 142674424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).