2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

C21H33N3O12 — CID 156627271

IUPAC2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCCC(O)COC(=O)Cn1c(=O)n(CC(=O)OCC(O)CC)c(=O)n(CC(=O)OCC(O)CC)c1=O
InChIInChI=1S/C21H33N3O12/c1-4-13(25)10-34-16(28)7-22-19(31)23(8-17(29)35-11-14(26)5-2)21(33)24(20(22)32)9-18(30)36-12-15(27)6-3/h13-15,25-27H,4-12H2,1-3H3
InChIKeyRZAFZYZQGDQTIQ-UHFFFAOYSA-N
MW519.50 g/mol
LogP-2.89
Rot. Bonds15

About 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (PubChem CID 156627271) has the molecular formula C21H33N3O12 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Name2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
PubChem CID156627271
Molecular FormulaC21H33N3O12
Molecular Weight519.50 g/mol
Exact Mass519.21
IUPAC Name2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCCC(O)COC(=O)Cn1c(=O)n(CC(=O)OCC(O)CC)c(=O)n(CC(=O)OCC(O)CC)c1=O
InChIInChI=1S/C21H33N3O12/c1-4-13(25)10-34-16(28)7-22-19(31)23(8-17(29)35-11-14(26)5-2)21(33)24(20(22)32)9-18(30)36-12-15(27)6-3/h13-15,25-27H,4-12H2,1-3H3
InChIKeyRZAFZYZQGDQTIQ-UHFFFAOYSA-N
XLogP-2.89
TPSA205.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 5-2.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (CID 156627271) is 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is CCC(O)COC(=O)Cn1c(=O)n(CC(=O)OCC(O)CC)c(=O)n(CC(=O)OCC(O)CC)c1=O.
What is the InChIKey of 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The InChIKey is RZAFZYZQGDQTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O12/c1-4-13(25)10-34-16(28)7-22-19(31)23(8-17(29)35-11-14(26)5-2)21(33)24(20(22)32)9-18(30)36-12-15(27)6-3/h13-15,25-27H,4-12H2,1-3H3.
What are the key properties of 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate has a molecular weight of 519.50 g/mol, XLogP of -2.89, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 156627271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).