5-(3-methylicosan-3-yl)oxadiazol-4-one

C23H44N2O2 — CID 138558685

IUPAC5-(3-methylicosan-3-yl)oxadiazol-4-one
SMILESCCCCCCCCCCCCCCCCCC(C)(CC)C1ON=NC1=O
InChIInChI=1S/C23H44N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,5-2)21-22(26)24-25-27-21/h21H,4-20H2,1-3H3
InChIKeyJHNXLJGPIJBKMV-UHFFFAOYSA-N
MW380.62 g/mol
LogP7.96
Rot. Bonds18

About 5-(3-methylicosan-3-yl)oxadiazol-4-one

5-(3-methylicosan-3-yl)oxadiazol-4-one (PubChem CID 138558685) has the molecular formula C23H44N2O2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 5-(3-methylicosan-3-yl)oxadiazol-4-one.

Molecular Properties

Compound Name5-(3-methylicosan-3-yl)oxadiazol-4-one
PubChem CID138558685
Molecular FormulaC23H44N2O2
Molecular Weight380.62 g/mol
Exact Mass380.34
IUPAC Name5-(3-methylicosan-3-yl)oxadiazol-4-one
SMILESCCCCCCCCCCCCCCCCCC(C)(CC)C1ON=NC1=O
InChIInChI=1S/C23H44N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,5-2)21-22(26)24-25-27-21/h21H,4-20H2,1-3H3
InChIKeyJHNXLJGPIJBKMV-UHFFFAOYSA-N
XLogP7.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one
CID 158817449
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
1-methyl-3-(8-methylpentadecan-8-yl)azetidin-2-one
CID 134225694
1-methyl-3-(7-methyltridecan-7-yl)azetidin-2-one
CID 155158511
5,5,6,6-tetramethyltridecane
CID 173349107
2-(2-methylnonan-2-yl)-2H-furan-5-one
CID 129257118
3-(5-methyldodecan-5-yl)oxetane
CID 130337165
3-ethyl-3-methyldecane
CID 545661
3-ethyl-3-methyltetradecane
CID 54159558
2-iodo-2-methylnonane
CID 12714355
3,3-dimethylpentadecane
CID 86034940
3-ethyl-3-methyldodecane
CID 56619966

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylicosan-3-yl)oxadiazol-4-one?
The IUPAC name of 5-(3-methylicosan-3-yl)oxadiazol-4-one (CID 138558685) is 5-(3-methylicosan-3-yl)oxadiazol-4-one.
What is the SMILES notation for 5-(3-methylicosan-3-yl)oxadiazol-4-one?
The canonical SMILES for 5-(3-methylicosan-3-yl)oxadiazol-4-one is CCCCCCCCCCCCCCCCCC(C)(CC)C1ON=NC1=O.
What is the InChIKey of 5-(3-methylicosan-3-yl)oxadiazol-4-one?
The InChIKey is JHNXLJGPIJBKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,5-2)21-22(26)24-25-27-21/h21H,4-20H2,1-3H3.
What are the key properties of 5-(3-methylicosan-3-yl)oxadiazol-4-one?
5-(3-methylicosan-3-yl)oxadiazol-4-one has a molecular weight of 380.62 g/mol, XLogP of 7.96, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylicosan-3-yl)oxadiazol-4-one is sourced from PubChem (CID 138558685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).