3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one

C17H32N2O2 — CID 137233049

IUPAC3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCC(CCCCCCC)c1noc(=O)[nH]1
InChIInChI=1S/C17H32N2O2/c1-3-5-7-9-11-13-15(14-12-10-8-6-4-2)16-18-17(20)21-19-16/h15H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyJQPWISVQHZTMCU-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.17
Rot. Bonds13

About 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one

3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one (PubChem CID 137233049) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one
PubChem CID137233049
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCC(CCCCCCC)c1noc(=O)[nH]1
InChIInChI=1S/C17H32N2O2/c1-3-5-7-9-11-13-15(14-12-10-8-6-4-2)16-18-17(20)21-19-16/h15H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyJQPWISVQHZTMCU-UHFFFAOYSA-N
XLogP5.17
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one
CID 138558356
3-(3-ethylheptadecan-3-yl)-4H-1,2,4-oxadiazol-5-one;3-heptadecan-3-yl-4H-1,2,4-oxadiazol-5-one;5-hexadecan-2-yloxadiazol-4-one;5-(2-methylhexadecan-2-yl)oxadiazol-4-one;5-pentadecyloxadiazol-4-one
CID 162215311
3,5-dimethyl-4-pentadecan-8-yl-1,2-oxazole
CID 130325174
2-hexadecan-7-yl-1H-benzimidazole
CID 54269360
4-dodecan-5-yl-3,5-dimethyl-1,2-oxazole
CID 170386435
3-propyl-4H-1,2,4-oxadiazol-5-one
CID 170707204
5-tridecan-7-yl-1,2-oxazole
CID 129119841
3-undecan-5-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 155306010
4-ethyl-3-undecan-5-yl-1,2-oxazole
CID 155322421
5-tridecan-7-yl-1H-pyrimidine-2,4-dione
CID 170289085
2-tetradecan-7-yl-1,3,4-oxadiazole
CID 129156165
dodecan-2-yl(trimethyl)silane
CID 11425039

Frequently Asked Questions

What is the IUPAC name of 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one (CID 137233049) is 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one is CCCCCCCC(CCCCCCC)c1noc(=O)[nH]1.
What is the InChIKey of 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one?
The InChIKey is JQPWISVQHZTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-3-5-7-9-11-13-15(14-12-10-8-6-4-2)16-18-17(20)21-19-16/h15H,3-14H2,1-2H3,(H,18,19,20).
What are the key properties of 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one?
3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one has a molecular weight of 296.45 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137233049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).