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

C24H39N3O9 — CID 12663516

IUPACbutyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCCC)c(=O)n(CCC(=O)OCCCC)c1=O
InChIInChI=1S/C24H39N3O9/c1-4-7-16-34-19(28)10-13-25-22(31)26(14-11-20(29)35-17-8-5-2)24(33)27(23(25)32)15-12-21(30)36-18-9-6-3/h4-18H2,1-3H3
InChIKeyXXURANVJSGBCAF-UHFFFAOYSA-N
MW513.59 g/mol
LogP1.37
Rot. Bonds18

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

butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 12663516) has the molecular formula C24H39N3O9 and a molecular weight of 513.59 g/mol. Its IUPAC name is butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID12663516
Molecular FormulaC24H39N3O9
Molecular Weight513.59 g/mol
Exact Mass513.27
IUPAC Namebutyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCCC)c(=O)n(CCC(=O)OCCCC)c1=O
InChIInChI=1S/C24H39N3O9/c1-4-7-16-34-19(28)10-13-25-22(31)26(14-11-20(29)35-17-8-5-2)24(33)27(23(25)32)15-12-21(30)36-18-9-6-3/h4-18H2,1-3H3
InChIKeyXXURANVJSGBCAF-UHFFFAOYSA-N
XLogP1.37
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 12663516) is butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCCC)c(=O)n(CCC(=O)OCCCC)c1=O.
What is the InChIKey of butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is XXURANVJSGBCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O9/c1-4-7-16-34-19(28)10-13-25-22(31)26(14-11-20(29)35-17-8-5-2)24(33)27(23(25)32)15-12-21(30)36-18-9-6-3/h4-18H2,1-3H3.
What are the key properties of butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 513.59 g/mol, XLogP of 1.37, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 12663516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).