1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane

C20H26O — CID 24806214

IUPAC1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
SMILESC(#CC12CCCCCCCCCCC1O2)c1ccccc1
InChIInChI=1S/C20H26O/c1-2-4-6-11-16-20(19(21-20)14-10-5-3-1)17-15-18-12-8-7-9-13-18/h7-9,12-13,19H,1-6,10-11,14,16H2
InChIKeyJUAKLDNEIGKIDB-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.09
Rot. Bonds

About 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane

1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane (PubChem CID 24806214) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane.

Molecular Properties

Compound Name1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
PubChem CID24806214
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
SMILESC(#CC12CCCCCCCCCCC1O2)c1ccccc1
InChIInChI=1S/C20H26O/c1-2-4-6-11-16-20(19(21-20)14-10-5-3-1)17-15-18-12-8-7-9-13-18/h7-9,12-13,19H,1-6,10-11,14,16H2
InChIKeyJUAKLDNEIGKIDB-UHFFFAOYSA-N
XLogP5.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane?
The IUPAC name of 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane (CID 24806214) is 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane.
What is the SMILES notation for 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane?
The canonical SMILES for 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane is C(#CC12CCCCCCCCCCC1O2)c1ccccc1.
What is the InChIKey of 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane?
The InChIKey is JUAKLDNEIGKIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-2-4-6-11-16-20(19(21-20)14-10-5-3-1)17-15-18-12-8-7-9-13-18/h7-9,12-13,19H,1-6,10-11,14,16H2.
What are the key properties of 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane?
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane has a molecular weight of 282.43 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane is sourced from PubChem (CID 24806214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).