1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C11H18N2O3 — CID 63345065

IUPAC1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCOCc1noc(CC(=O)CCC)n1
InChIInChI=1S/C11H18N2O3/c1-3-5-9(14)7-11-12-10(13-16-11)8-15-6-4-2/h3-8H2,1-2H3
InChIKeyKXMAKSVESSBUHI-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.91
Rot. Bonds8

About 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63345065) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63345065
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCOCc1noc(CC(=O)CCC)n1
InChIInChI=1S/C11H18N2O3/c1-3-5-9(14)7-11-12-10(13-16-11)8-15-6-4-2/h3-8H2,1-2H3
InChIKeyKXMAKSVESSBUHI-UHFFFAOYSA-N
XLogP1.91
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63345065) is 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCOCc1noc(CC(=O)CCC)n1.
What is the InChIKey of 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is KXMAKSVESSBUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-9(14)7-11-12-10(13-16-11)8-15-6-4-2/h3-8H2,1-2H3.
What are the key properties of 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 226.28 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63345065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).