2-(oxan-4-yloxy)propanal

C8H14O3 — CID 21221130

IUPAC2-(oxan-4-yloxy)propanal
SMILESCC(C=O)OC1CCOCC1
InChIInChI=1S/C8H14O3/c1-7(6-9)11-8-2-4-10-5-3-8/h6-8H,2-5H2,1H3
InChIKeyUOVZLQCBAYAOFC-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.77
Rot. Bonds3

About 2-(oxan-4-yloxy)propanal

2-(oxan-4-yloxy)propanal (PubChem CID 21221130) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)propanal.

Molecular Properties

Compound Name2-(oxan-4-yloxy)propanal
PubChem CID21221130
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(oxan-4-yloxy)propanal
SMILESCC(C=O)OC1CCOCC1
InChIInChI=1S/C8H14O3/c1-7(6-9)11-8-2-4-10-5-3-8/h6-8H,2-5H2,1H3
InChIKeyUOVZLQCBAYAOFC-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)propanal?
The IUPAC name of 2-(oxan-4-yloxy)propanal (CID 21221130) is 2-(oxan-4-yloxy)propanal.
What is the SMILES notation for 2-(oxan-4-yloxy)propanal?
The canonical SMILES for 2-(oxan-4-yloxy)propanal is CC(C=O)OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)propanal?
The InChIKey is UOVZLQCBAYAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(6-9)11-8-2-4-10-5-3-8/h6-8H,2-5H2,1H3.
What are the key properties of 2-(oxan-4-yloxy)propanal?
2-(oxan-4-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-4-yloxy)propanal is sourced from PubChem (CID 21221130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).