4-but-3-enyl-4-(2-phenylethynyl)oxane

C17H20O — CID 122371268

IUPAC4-but-3-enyl-4-(2-phenylethynyl)oxane
SMILESC=CCCC1(C#Cc2ccccc2)CCOCC1
InChIInChI=1S/C17H20O/c1-2-3-10-17(12-14-18-15-13-17)11-9-16-7-5-4-6-8-16/h2,4-8H,1,3,10,12-15H2
InChIKeyWQAYPVCJDFTIAF-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.80
Rot. Bonds3

About 4-but-3-enyl-4-(2-phenylethynyl)oxane

4-but-3-enyl-4-(2-phenylethynyl)oxane (PubChem CID 122371268) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-but-3-enyl-4-(2-phenylethynyl)oxane.

Molecular Properties

Compound Name4-but-3-enyl-4-(2-phenylethynyl)oxane
PubChem CID122371268
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name4-but-3-enyl-4-(2-phenylethynyl)oxane
SMILESC=CCCC1(C#Cc2ccccc2)CCOCC1
InChIInChI=1S/C17H20O/c1-2-3-10-17(12-14-18-15-13-17)11-9-16-7-5-4-6-8-16/h2,4-8H,1,3,10,12-15H2
InChIKeyWQAYPVCJDFTIAF-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-4-(2-phenylethynyl)oxane?
The IUPAC name of 4-but-3-enyl-4-(2-phenylethynyl)oxane (CID 122371268) is 4-but-3-enyl-4-(2-phenylethynyl)oxane.
What is the SMILES notation for 4-but-3-enyl-4-(2-phenylethynyl)oxane?
The canonical SMILES for 4-but-3-enyl-4-(2-phenylethynyl)oxane is C=CCCC1(C#Cc2ccccc2)CCOCC1.
What is the InChIKey of 4-but-3-enyl-4-(2-phenylethynyl)oxane?
The InChIKey is WQAYPVCJDFTIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O/c1-2-3-10-17(12-14-18-15-13-17)11-9-16-7-5-4-6-8-16/h2,4-8H,1,3,10,12-15H2.
What are the key properties of 4-but-3-enyl-4-(2-phenylethynyl)oxane?
4-but-3-enyl-4-(2-phenylethynyl)oxane has a molecular weight of 240.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-4-(2-phenylethynyl)oxane is sourced from PubChem (CID 122371268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).