3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one

C18H34N2O2 — CID 138558356

IUPAC3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCC(C)c1noc(=O)[nH]1
InChIInChI=1S/C18H34N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17-19-18(21)22-20-17/h16H,3-15H2,1-2H3,(H,19,20,21)
InChIKeyRXINNZWFQJADJL-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.56
Rot. Bonds14

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

3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one (PubChem CID 138558356) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one
PubChem CID138558356
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCC(C)c1noc(=O)[nH]1
InChIInChI=1S/C18H34N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17-19-18(21)22-20-17/h16H,3-15H2,1-2H3,(H,19,20,21)
InChIKeyRXINNZWFQJADJL-UHFFFAOYSA-N
XLogP5.56
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.56
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-pentadecan-8-yl-4H-1,2,4-oxadiazol-5-one
CID 137233049
5-octadecan-2-yl-1H-1,2,4-triazole
CID 157179819
2-octan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1H-imidazole
CID 135164457
2-tetradecan-2-yl-1H-thieno[3,4-d]imidazole
CID 91357795
3-propyl-4H-1,2,4-oxadiazol-5-one
CID 170707204
5-hexan-2-yl-1H-1,2,4-triazole
CID 122599049
2-nonan-2-ylfuran
CID 160791396
3-nonan-2-yl-1,2-oxazol-4-amine
CID 175901419
2-methyl-5-octan-2-yl-1H-pyrrole
CID 166788577
dodecan-2-yl(trimethyl)silane
CID 11425039
3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one
CID 136964550
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

Frequently Asked Questions

What is the IUPAC name of 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one (CID 138558356) is 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCC(C)c1noc(=O)[nH]1.
What is the InChIKey of 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RXINNZWFQJADJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17-19-18(21)22-20-17/h16H,3-15H2,1-2H3,(H,19,20,21).
What are the key properties of 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one?
3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one has a molecular weight of 310.48 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 138558356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).