4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol

C15H18O3 — CID 63936692

IUPAC4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C15H18O3/c16-10-2-1-3-13-4-6-14(7-5-13)18-15-8-11-17-12-9-15/h4-7,15-16H,2,8-12H2
InChIKeyQWUWAYGTKKIFCW-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.98
Rot. Bonds3

About 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol

4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol (PubChem CID 63936692) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
PubChem CID63936692
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C15H18O3/c16-10-2-1-3-13-4-6-14(7-5-13)18-15-8-11-17-12-9-15/h4-7,15-16H,2,8-12H2
InChIKeyQWUWAYGTKKIFCW-UHFFFAOYSA-N
XLogP1.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
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 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol (CID 63936692) is 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
The InChIKey is QWUWAYGTKKIFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-10-2-1-3-13-4-6-14(7-5-13)18-15-8-11-17-12-9-15/h4-7,15-16H,2,8-12H2.
What are the key properties of 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol has a molecular weight of 246.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63936692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).