3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol

C13H14O3 — CID 102607267

IUPAC3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1COC1COC1
InChIInChI=1S/C13H14O3/c14-7-3-6-11-4-1-2-5-12(11)8-16-13-9-15-10-13/h1-2,4-5,13-14H,7-10H2
InChIKeyHGOXOXBLXUGQGZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.95
Rot. Bonds3

About 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol

3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol (PubChem CID 102607267) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol
PubChem CID102607267
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1COC1COC1
InChIInChI=1S/C13H14O3/c14-7-3-6-11-4-1-2-5-12(11)8-16-13-9-15-10-13/h1-2,4-5,13-14H,7-10H2
InChIKeyHGOXOXBLXUGQGZ-UHFFFAOYSA-N
XLogP0.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.95
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 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol (CID 102607267) is 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccccc1COC1COC1.
What is the InChIKey of 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is HGOXOXBLXUGQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-7-3-6-11-4-1-2-5-12(11)8-16-13-9-15-10-13/h1-2,4-5,13-14H,7-10H2.
What are the key properties of 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol?
3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 218.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxetan-3-yloxymethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102607267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).