3-(oxan-3-yl)propanal

C8H14O2 — CID 15676001

IUPAC3-(oxan-3-yl)propanal
SMILESO=CCCC1CCCOC1
InChIInChI=1S/C8H14O2/c9-5-1-3-8-4-2-6-10-7-8/h5,8H,1-4,6-7H2
InChIKeyAWLDZDYUUPDVHE-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.39
Rot. Bonds3

About 3-(oxan-3-yl)propanal

3-(oxan-3-yl)propanal (PubChem CID 15676001) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-(oxan-3-yl)propanal.

Molecular Properties

Compound Name3-(oxan-3-yl)propanal
PubChem CID15676001
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-(oxan-3-yl)propanal
SMILESO=CCCC1CCCOC1
InChIInChI=1S/C8H14O2/c9-5-1-3-8-4-2-6-10-7-8/h5,8H,1-4,6-7H2
InChIKeyAWLDZDYUUPDVHE-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.39
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 3-(oxan-3-yl)propanal?
The IUPAC name of 3-(oxan-3-yl)propanal (CID 15676001) is 3-(oxan-3-yl)propanal.
What is the SMILES notation for 3-(oxan-3-yl)propanal?
The canonical SMILES for 3-(oxan-3-yl)propanal is O=CCCC1CCCOC1.
What is the InChIKey of 3-(oxan-3-yl)propanal?
The InChIKey is AWLDZDYUUPDVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c9-5-1-3-8-4-2-6-10-7-8/h5,8H,1-4,6-7H2.
What are the key properties of 3-(oxan-3-yl)propanal?
3-(oxan-3-yl)propanal has a molecular weight of 142.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)propanal is sourced from PubChem (CID 15676001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).