octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate

C24H42N2O5 — CID 22737407

IUPACoctadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)20-26-22(28)19-21(27)25-24(26)30/h2-20H2,1H3,(H,25,27,30)
InChIKeyJLYOSCJCSVXBGG-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.26
Rot. Bonds19

About octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate

octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate (PubChem CID 22737407) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate.

Molecular Properties

Compound Nameoctadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate
PubChem CID22737407
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Nameoctadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)20-26-22(28)19-21(27)25-24(26)30/h2-20H2,1H3,(H,25,27,30)
InChIKeyJLYOSCJCSVXBGG-UHFFFAOYSA-N
XLogP5.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
CID 21307419
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The IUPAC name of octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate (CID 22737407) is octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate.
What is the SMILES notation for octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The canonical SMILES for octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate is CCCCCCCCCCCCCCCCCCOC(=O)CN1C(=O)CC(=O)NC1=O.
What is the InChIKey of octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The InChIKey is JLYOSCJCSVXBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)20-26-22(28)19-21(27)25-24(26)30/h2-20H2,1H3,(H,25,27,30).
What are the key properties of octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate has a molecular weight of 438.61 g/mol, XLogP of 5.26, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate is sourced from PubChem (CID 22737407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).