4-(oxan-2-yloxy)butanal

C9H16O3 — CID 551206

IUPAC4-(oxan-2-yloxy)butanal
SMILESO=CCCCOC1CCCCO1
InChIInChI=1S/C9H16O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h6,9H,1-5,7-8H2
InChIKeyUWMPHMYUITTYTD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds5

About 4-(oxan-2-yloxy)butanal

4-(oxan-2-yloxy)butanal (PubChem CID 551206) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)butanal.

Molecular Properties

Compound Name4-(oxan-2-yloxy)butanal
PubChem CID551206
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-(oxan-2-yloxy)butanal
SMILESO=CCCCOC1CCCCO1
InChIInChI=1S/C9H16O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h6,9H,1-5,7-8H2
InChIKeyUWMPHMYUITTYTD-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)butanal?
The IUPAC name of 4-(oxan-2-yloxy)butanal (CID 551206) is 4-(oxan-2-yloxy)butanal.
What is the SMILES notation for 4-(oxan-2-yloxy)butanal?
The canonical SMILES for 4-(oxan-2-yloxy)butanal is O=CCCCOC1CCCCO1.
What is the InChIKey of 4-(oxan-2-yloxy)butanal?
The InChIKey is UWMPHMYUITTYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h6,9H,1-5,7-8H2.
What are the key properties of 4-(oxan-2-yloxy)butanal?
4-(oxan-2-yloxy)butanal has a molecular weight of 172.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)butanal is sourced from PubChem (CID 551206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).