2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate

C29H53N3O13 — CID 134396094

IUPAC2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(C)COC(C)COC(C)COC(=O)CCN1C(=O)NC(O)N(CCC(=O)OCC(C)OCC(C)OCC(C)OC)C1=O
InChIInChI=1S/C29H53N3O13/c1-19(38-7)13-40-21(3)15-42-23(5)17-44-25(33)9-11-31-27(35)30-28(36)32(29(31)37)12-10-26(34)45-18-24(6)43-16-22(4)41-14-20(2)39-8/h19-24,27,35H,9-18H2,1-8H3,(H,30,36)
InChIKeyKMFRZKKMDQCCGF-UHFFFAOYSA-N
MW651.75 g/mol
LogP1.27
Rot. Bonds24

About 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate

2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 134396094) has the molecular formula C29H53N3O13 and a molecular weight of 651.75 g/mol. Its IUPAC name is 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID134396094
Molecular FormulaC29H53N3O13
Molecular Weight651.75 g/mol
Exact Mass651.36
IUPAC Name2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(C)COC(C)COC(C)COC(=O)CCN1C(=O)NC(O)N(CCC(=O)OCC(C)OCC(C)OCC(C)OC)C1=O
InChIInChI=1S/C29H53N3O13/c1-19(38-7)13-40-21(3)15-42-23(5)17-44-25(33)9-11-31-27(35)30-28(36)32(29(31)37)12-10-26(34)45-18-24(6)43-16-22(4)41-14-20(2)39-8/h19-24,27,35H,9-18H2,1-8H3,(H,30,36)
InChIKeyKMFRZKKMDQCCGF-UHFFFAOYSA-N
XLogP1.27
TPSA180.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate (CID 134396094) is 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate is COC(C)COC(C)COC(C)COC(=O)CCN1C(=O)NC(O)N(CCC(=O)OCC(C)OCC(C)OCC(C)OC)C1=O.
What is the InChIKey of 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is KMFRZKKMDQCCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O13/c1-19(38-7)13-40-21(3)15-42-23(5)17-44-25(33)9-11-31-27(35)30-28(36)32(29(31)37)12-10-26(34)45-18-24(6)43-16-22(4)41-14-20(2)39-8/h19-24,27,35H,9-18H2,1-8H3,(H,30,36).
What are the key properties of 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate?
2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 651.75 g/mol, XLogP of 1.27, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 134396094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).