3-[3-(oxetan-3-yloxy)phenyl]butanal

C13H16O3 — CID 117314315

IUPAC3-[3-(oxetan-3-yloxy)phenyl]butanal
SMILESCC(CC=O)c1cccc(OC2COC2)c1
InChIInChI=1S/C13H16O3/c1-10(5-6-14)11-3-2-4-12(7-11)16-13-8-15-9-13/h2-4,6-7,10,13H,5,8-9H2,1H3
InChIKeyZUOPPGNVDLKQKH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.16
Rot. Bonds5

About 3-[3-(oxetan-3-yloxy)phenyl]butanal

3-[3-(oxetan-3-yloxy)phenyl]butanal (PubChem CID 117314315) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[3-(oxetan-3-yloxy)phenyl]butanal.

Molecular Properties

Compound Name3-[3-(oxetan-3-yloxy)phenyl]butanal
PubChem CID117314315
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[3-(oxetan-3-yloxy)phenyl]butanal
SMILESCC(CC=O)c1cccc(OC2COC2)c1
InChIInChI=1S/C13H16O3/c1-10(5-6-14)11-3-2-4-12(7-11)16-13-8-15-9-13/h2-4,6-7,10,13H,5,8-9H2,1H3
InChIKeyZUOPPGNVDLKQKH-UHFFFAOYSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(oxetan-3-yloxy)phenyl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal
CID 117378992
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
3-(oxetan-3-yloxy)benzaldehyde
CID 83482101
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
CID 117415121
(1R)-1-[3-[(3R)-oxolan-3-yl]oxyphenyl]ethanamine
CID 67021938
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
4-(3-propan-2-ylphenoxy)oxane
CID 126724587
3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117338485
3-(3-cyclobutyloxyphenyl)butan-1-amine
CID 117313284
(3R)-3-phenylbutanal
CID 10877278
3-(3-bromophenoxy)oxetane
CID 83487082
3-[3-(2-cyclopropylethenyl)phenyl]butanal
CID 140797915

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxetan-3-yloxy)phenyl]butanal?
The IUPAC name of 3-[3-(oxetan-3-yloxy)phenyl]butanal (CID 117314315) is 3-[3-(oxetan-3-yloxy)phenyl]butanal.
What is the SMILES notation for 3-[3-(oxetan-3-yloxy)phenyl]butanal?
The canonical SMILES for 3-[3-(oxetan-3-yloxy)phenyl]butanal is CC(CC=O)c1cccc(OC2COC2)c1.
What is the InChIKey of 3-[3-(oxetan-3-yloxy)phenyl]butanal?
The InChIKey is ZUOPPGNVDLKQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(5-6-14)11-3-2-4-12(7-11)16-13-8-15-9-13/h2-4,6-7,10,13H,5,8-9H2,1H3.
What are the key properties of 3-[3-(oxetan-3-yloxy)phenyl]butanal?
3-[3-(oxetan-3-yloxy)phenyl]butanal has a molecular weight of 220.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxetan-3-yloxy)phenyl]butanal is sourced from PubChem (CID 117314315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).