2-(2-phenylethynyl)oxolane

C12H12O — CID 10261557

IUPAC2-(2-phenylethynyl)oxolane
SMILESC(#CC1CCCO1)c1ccccc1
InChIInChI=1S/C12H12O/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-3,5-6,12H,4,7,10H2
InChIKeyAPTJHSQFMPBGBQ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.22
Rot. Bonds

About 2-(2-phenylethynyl)oxolane

2-(2-phenylethynyl)oxolane (PubChem CID 10261557) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(2-phenylethynyl)oxolane.

Molecular Properties

Compound Name2-(2-phenylethynyl)oxolane
PubChem CID10261557
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name2-(2-phenylethynyl)oxolane
SMILESC(#CC1CCCO1)c1ccccc1
InChIInChI=1S/C12H12O/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-3,5-6,12H,4,7,10H2
InChIKeyAPTJHSQFMPBGBQ-UHFFFAOYSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.22
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-phenylethynyl)oxolane?
The IUPAC name of 2-(2-phenylethynyl)oxolane (CID 10261557) is 2-(2-phenylethynyl)oxolane.
What is the SMILES notation for 2-(2-phenylethynyl)oxolane?
The canonical SMILES for 2-(2-phenylethynyl)oxolane is C(#CC1CCCO1)c1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)oxolane?
The InChIKey is APTJHSQFMPBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-3,5-6,12H,4,7,10H2.
What are the key properties of 2-(2-phenylethynyl)oxolane?
2-(2-phenylethynyl)oxolane has a molecular weight of 172.23 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)oxolane is sourced from PubChem (CID 10261557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).