butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C17H27N3O7 — CID 58133244

IUPACbutyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCCC)c1=O
InChIInChI=1S/C17H27N3O7/c1-3-5-11-26-13(21)7-9-19-15(23)18-16(24)20(17(19)25)10-8-14(22)27-12-6-4-2/h3-12H2,1-2H3,(H,18,23,24)
InChIKeyZGZMSLBVEAIHAS-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.17
Rot. Bonds12

About butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 58133244) has the molecular formula C17H27N3O7 and a molecular weight of 385.42 g/mol. Its IUPAC name is butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID58133244
Molecular FormulaC17H27N3O7
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Namebutyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCCC)c1=O
InChIInChI=1S/C17H27N3O7/c1-3-5-11-26-13(21)7-9-19-15(23)18-16(24)20(17(19)25)10-8-14(22)27-12-6-4-2/h3-12H2,1-2H3,(H,18,23,24)
InChIKeyZGZMSLBVEAIHAS-UHFFFAOYSA-N
XLogP0.17
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 58133244) is butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CCCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCCC)c1=O.
What is the InChIKey of butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is ZGZMSLBVEAIHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O7/c1-3-5-11-26-13(21)7-9-19-15(23)18-16(24)20(17(19)25)10-8-14(22)27-12-6-4-2/h3-12H2,1-2H3,(H,18,23,24).
What are the key properties of butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 385.42 g/mol, XLogP of 0.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 58133244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).