3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one

C17H32N2O2 — CID 154968110

IUPAC3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
SMILESCCCCCCC(C)(CCCCCC)c1nn(C)c(=O)o1
InChIInChI=1S/C17H32N2O2/c1-5-7-9-11-13-17(3,14-12-10-8-6-2)15-18-19(4)16(20)21-15/h5-14H2,1-4H3
InChIKeyKKUSMBQQSFXAMV-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.57
Rot. Bonds11

About 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one

3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one (PubChem CID 154968110) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
PubChem CID154968110
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
SMILESCCCCCCC(C)(CCCCCC)c1nn(C)c(=O)o1
InChIInChI=1S/C17H32N2O2/c1-5-7-9-11-13-17(3,14-12-10-8-6-2)15-18-19(4)16(20)21-15/h5-14H2,1-4H3
InChIKeyKKUSMBQQSFXAMV-UHFFFAOYSA-N
XLogP4.57
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
5-(6-methyldodecan-6-yl)-1,2,4-oxadiazole
CID 139524801
2-(5-methylundecan-5-yl)-1,3-oxazole
CID 146378601
5-fluoro-4-iodo-2-(5-methylundecan-5-yl)-1,3-oxazole
CID 146377053
5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
CID 146377942
3-(2-methylbutan-2-yl)-5-(5-methyldecan-5-yl)-1,2,4-oxadiazole
CID 146431143
3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole
CID 167094263
5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146379474
3-ethenyl-1-methyl-5-(3-methyldecan-3-yl)pyrazole
CID 129140986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one (CID 154968110) is 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one is CCCCCCC(C)(CCCCCC)c1nn(C)c(=O)o1.
What is the InChIKey of 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one?
The InChIKey is KKUSMBQQSFXAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-5-7-9-11-13-17(3,14-12-10-8-6-2)15-18-19(4)16(20)21-15/h5-14H2,1-4H3.
What are the key properties of 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one?
3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one has a molecular weight of 296.45 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 154968110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).