2-(oxan-3-yloxy)propanal

C8H14O3 — CID 87580677

IUPAC2-(oxan-3-yloxy)propanal
SMILESCC(C=O)OC1CCCOC1
InChIInChI=1S/C8H14O3/c1-7(5-9)11-8-3-2-4-10-6-8/h5,7-8H,2-4,6H2,1H3
InChIKeyAMYPUMFLYSRAJF-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.77
Rot. Bonds3

About 2-(oxan-3-yloxy)propanal

2-(oxan-3-yloxy)propanal (PubChem CID 87580677) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(oxan-3-yloxy)propanal.

Molecular Properties

Compound Name2-(oxan-3-yloxy)propanal
PubChem CID87580677
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(oxan-3-yloxy)propanal
SMILESCC(C=O)OC1CCCOC1
InChIInChI=1S/C8H14O3/c1-7(5-9)11-8-3-2-4-10-6-8/h5,7-8H,2-4,6H2,1H3
InChIKeyAMYPUMFLYSRAJF-UHFFFAOYSA-N
XLogP0.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(oxan-3-yloxy)propanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yloxy)propanal?
The IUPAC name of 2-(oxan-3-yloxy)propanal (CID 87580677) is 2-(oxan-3-yloxy)propanal.
What is the SMILES notation for 2-(oxan-3-yloxy)propanal?
The canonical SMILES for 2-(oxan-3-yloxy)propanal is CC(C=O)OC1CCCOC1.
What is the InChIKey of 2-(oxan-3-yloxy)propanal?
The InChIKey is AMYPUMFLYSRAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(5-9)11-8-3-2-4-10-6-8/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 2-(oxan-3-yloxy)propanal?
2-(oxan-3-yloxy)propanal has a molecular weight of 158.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yloxy)propanal is sourced from PubChem (CID 87580677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).