[3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate

C48H89N3O9 — CID 134219151

IUPAC[3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC)nn1)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C48H89N3O9/c1-8-10-12-14-16-18-20-22-23-25-27-29-44(52)57-41-43(60-46(54)30-28-26-24-21-19-17-15-13-11-9-2)40-51-39-42(49-50-51)31-32-45(53)56-37-38-59-48(5,6)34-36-58-47(3,4)33-35-55-7/h39,43H,8-38,40-41H2,1-7H3
InChIKeyLMDQAZRJXMDGAC-UHFFFAOYSA-N
MW852.25 g/mol
LogP11.24
Rot. Bonds42

About [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate

[3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate (PubChem CID 134219151) has the molecular formula C48H89N3O9 and a molecular weight of 852.25 g/mol. Its IUPAC name is [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate
PubChem CID134219151
Molecular FormulaC48H89N3O9
Molecular Weight852.25 g/mol
Exact Mass851.66
IUPAC Name[3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC)nn1)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C48H89N3O9/c1-8-10-12-14-16-18-20-22-23-25-27-29-44(52)57-41-43(60-46(54)30-28-26-24-21-19-17-15-13-11-9-2)40-51-39-42(49-50-51)31-32-45(53)56-37-38-59-48(5,6)34-36-58-47(3,4)33-35-55-7/h39,43H,8-38,40-41H2,1-7H3
InChIKeyLMDQAZRJXMDGAC-UHFFFAOYSA-N
XLogP11.24
TPSA137.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.25
LogP ≤ 511.24
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'}

Analyze [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate with MolForge

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Related Compounds

[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate
CID 134219020
[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate
CID 153491267
[2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane
CID 145405780
[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate
CID 155027333
[3-[2-(2-methoxyethoxy)ethoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 118670056
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate (CID 134219151) is [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC)nn1)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate?
The InChIKey is LMDQAZRJXMDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H89N3O9/c1-8-10-12-14-16-18-20-22-23-25-27-29-44(52)57-41-43(60-46(54)30-28-26-24-21-19-17-15-13-11-9-2)40-51-39-42(49-50-51)31-32-45(53)56-37-38-59-48(5,6)34-36-58-47(3,4)33-35-55-7/h39,43H,8-38,40-41H2,1-7H3.
What are the key properties of [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate?
[3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate has a molecular weight of 852.25 g/mol, XLogP of 11.24, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]-3-oxopropyl]triazol-1-yl]-2-tridecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 134219151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).