2-(oxan-3-yl)acetaldehyde

C7H12O2 — CID 55264769

IUPAC2-(oxan-3-yl)acetaldehyde
SMILESO=CCC1CCCOC1
InChIInChI=1S/C7H12O2/c8-4-3-7-2-1-5-9-6-7/h4,7H,1-3,5-6H2
InChIKeyAFVRMQAWHRPFBQ-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.00
Rot. Bonds2

About 2-(oxan-3-yl)acetaldehyde

2-(oxan-3-yl)acetaldehyde (PubChem CID 55264769) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(oxan-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(oxan-3-yl)acetaldehyde
PubChem CID55264769
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(oxan-3-yl)acetaldehyde
SMILESO=CCC1CCCOC1
InChIInChI=1S/C7H12O2/c8-4-3-7-2-1-5-9-6-7/h4,7H,1-3,5-6H2
InChIKeyAFVRMQAWHRPFBQ-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(oxan-3-yl)acetaldehyde 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-yl)acetaldehyde?
The IUPAC name of 2-(oxan-3-yl)acetaldehyde (CID 55264769) is 2-(oxan-3-yl)acetaldehyde.
What is the SMILES notation for 2-(oxan-3-yl)acetaldehyde?
The canonical SMILES for 2-(oxan-3-yl)acetaldehyde is O=CCC1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)acetaldehyde?
The InChIKey is AFVRMQAWHRPFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c8-4-3-7-2-1-5-9-6-7/h4,7H,1-3,5-6H2.
What are the key properties of 2-(oxan-3-yl)acetaldehyde?
2-(oxan-3-yl)acetaldehyde has a molecular weight of 128.17 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)acetaldehyde is sourced from PubChem (CID 55264769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).