3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one

C16H26N4O4 — CID 135543606

IUPAC3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCCCCCCCCCCCc2noc(=O)[nH]2)no1
InChIInChI=1S/C16H26N4O4/c21-15-17-13(19-23-15)11-9-7-5-3-1-2-4-6-8-10-12-14-18-16(22)24-20-14/h1-12H2,(H,17,19,21)(H,18,20,22)
InChIKeyKGZWVUWQJZEORM-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.73
Rot. Bonds13

About 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one

3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135543606) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135543606
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCCCCCCCCCCCc2noc(=O)[nH]2)no1
InChIInChI=1S/C16H26N4O4/c21-15-17-13(19-23-15)11-9-7-5-3-1-2-4-6-8-10-12-14-18-16(22)24-20-14/h1-12H2,(H,17,19,21)(H,18,20,22)
InChIKeyKGZWVUWQJZEORM-UHFFFAOYSA-N
XLogP2.73
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one (CID 135543606) is 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(CCCCCCCCCCCCc2noc(=O)[nH]2)no1.
What is the InChIKey of 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is KGZWVUWQJZEORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c21-15-17-13(19-23-15)11-9-7-5-3-1-2-4-6-8-10-12-14-18-16(22)24-20-14/h1-12H2,(H,17,19,21)(H,18,20,22).
What are the key properties of 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one?
3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 338.41 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(5-oxo-4H-1,2,4-oxadiazol-3-yl)dodecyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135543606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).