5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal

C12H18N2O3 — CID 167153718

IUPAC5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal
SMILESO=CCCCCc1nc(C2CCOCC2)no1
InChIInChI=1S/C12H18N2O3/c15-7-3-1-2-4-11-13-12(14-17-11)10-5-8-16-9-6-10/h7,10H,1-6,8-9H2
InChIKeyOAKNXTAXMDOYRR-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.88
Rot. Bonds6

About 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal

5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal (PubChem CID 167153718) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal.

Molecular Properties

Compound Name5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal
PubChem CID167153718
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal
SMILESO=CCCCCc1nc(C2CCOCC2)no1
InChIInChI=1S/C12H18N2O3/c15-7-3-1-2-4-11-13-12(14-17-11)10-5-8-16-9-6-10/h7,10H,1-6,8-9H2
InChIKeyOAKNXTAXMDOYRR-UHFFFAOYSA-N
XLogP1.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal?
The IUPAC name of 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal (CID 167153718) is 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal.
What is the SMILES notation for 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal?
The canonical SMILES for 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal is O=CCCCCc1nc(C2CCOCC2)no1.
What is the InChIKey of 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal?
The InChIKey is OAKNXTAXMDOYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-7-3-1-2-4-11-13-12(14-17-11)10-5-8-16-9-6-10/h7,10H,1-6,8-9H2.
What are the key properties of 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal?
5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal has a molecular weight of 238.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanal is sourced from PubChem (CID 167153718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).