2-(oxan-3-yl)propanal

C8H14O2 — CID 83904935

IUPAC2-(oxan-3-yl)propanal
SMILESCC(C=O)C1CCCOC1
InChIInChI=1S/C8H14O2/c1-7(5-9)8-3-2-4-10-6-8/h5,7-8H,2-4,6H2,1H3
InChIKeyHSJRTJRNUWQUHR-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.25
Rot. Bonds2

About 2-(oxan-3-yl)propanal

2-(oxan-3-yl)propanal (PubChem CID 83904935) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-(oxan-3-yl)propanal.

Molecular Properties

Compound Name2-(oxan-3-yl)propanal
PubChem CID83904935
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-(oxan-3-yl)propanal
SMILESCC(C=O)C1CCCOC1
InChIInChI=1S/C8H14O2/c1-7(5-9)8-3-2-4-10-6-8/h5,7-8H,2-4,6H2,1H3
InChIKeyHSJRTJRNUWQUHR-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-yl)propanal?
The IUPAC name of 2-(oxan-3-yl)propanal (CID 83904935) is 2-(oxan-3-yl)propanal.
What is the SMILES notation for 2-(oxan-3-yl)propanal?
The canonical SMILES for 2-(oxan-3-yl)propanal is CC(C=O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)propanal?
The InChIKey is HSJRTJRNUWQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(5-9)8-3-2-4-10-6-8/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 2-(oxan-3-yl)propanal?
2-(oxan-3-yl)propanal has a molecular weight of 142.20 g/mol, XLogP of 1.25, 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)propanal is sourced from PubChem (CID 83904935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).