ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate

C17H28N2O5 — CID 142170729

IUPACethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
SMILESCCCCCCCCC1(CCC(=O)OCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H28N2O5/c1-3-5-6-7-8-9-11-17(12-10-13(20)24-4-2)14(21)18-16(23)19-15(17)22/h3-12H2,1-2H3,(H2,18,19,21,22,23)
InChIKeyGHQIBFDWTSHLLH-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.43
Rot. Bonds11

About ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate

ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate (PubChem CID 142170729) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
PubChem CID142170729
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Nameethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
SMILESCCCCCCCCC1(CCC(=O)OCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H28N2O5/c1-3-5-6-7-8-9-11-17(12-10-13(20)24-4-2)14(21)18-16(23)19-15(17)22/h3-12H2,1-2H3,(H2,18,19,21,22,23)
InChIKeyGHQIBFDWTSHLLH-UHFFFAOYSA-N
XLogP2.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
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'}

Analyze ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
ethyl octanoate;octanoic acid
CID 18625122
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
The IUPAC name of ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate (CID 142170729) is ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
The canonical SMILES for ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate is CCCCCCCCC1(CCC(=O)OCC)C(=O)NC(=O)NC1=O.
What is the InChIKey of ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
The InChIKey is GHQIBFDWTSHLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-3-5-6-7-8-9-11-17(12-10-13(20)24-4-2)14(21)18-16(23)19-15(17)22/h3-12H2,1-2H3,(H2,18,19,21,22,23).
What are the key properties of ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate has a molecular weight of 340.42 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)propanoate is sourced from PubChem (CID 142170729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).