4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione

C11H19N3O3 — CID 12939996

IUPAC4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione
SMILESCCCCCC(=O)CCn1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C11H19N3O3/c1-3-4-5-6-9(15)7-8-14-11(17)13(2)10(16)12-14/h3-8H2,1-2H3,(H,12,16)
InChIKeyZFAIFXGDBTYQOH-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.41
Rot. Bonds7

About 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione

4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 12939996) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione
PubChem CID12939996
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione
SMILESCCCCCC(=O)CCn1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C11H19N3O3/c1-3-4-5-6-9(15)7-8-14-11(17)13(2)10(16)12-14/h3-8H2,1-2H3,(H,12,16)
InChIKeyZFAIFXGDBTYQOH-UHFFFAOYSA-N
XLogP0.41
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione
CID 19775211
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione (CID 12939996) is 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione is CCCCCC(=O)CCn1[nH]c(=O)n(C)c1=O.
What is the InChIKey of 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is ZFAIFXGDBTYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-3-4-5-6-9(15)7-8-14-11(17)13(2)10(16)12-14/h3-8H2,1-2H3,(H,12,16).
What are the key properties of 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione?
4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 241.29 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 12939996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).