[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate

C55H95N3O9 — CID 134219020

IUPAC[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)OCCOCCC(C)(C)OCCC(C)(C)OCc2ccccc2)nn1)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C55H95N3O9/c1-7-9-11-13-15-17-19-21-23-25-30-34-51(59)64-47-50(67-53(61)35-31-26-24-22-20-18-16-14-12-10-8-2)45-58-44-49(56-57-58)36-37-52(60)63-43-42-62-40-38-54(3,4)65-41-39-55(5,6)66-46-48-32-28-27-29-33-48/h27-29,32-33,44,50H,7-26,30-31,34-43,45-47H2,1-6H3
InChIKeyDSALNDMFDDNIPK-UHFFFAOYSA-N
MW942.38 g/mol
LogP13.20
Rot. Bonds45

About [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate

[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 134219020) has the molecular formula C55H95N3O9 and a molecular weight of 942.38 g/mol. Its IUPAC name is [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID134219020
Molecular FormulaC55H95N3O9
Molecular Weight942.38 g/mol
Exact Mass941.71
IUPAC Name[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)OCCOCCC(C)(C)OCCC(C)(C)OCc2ccccc2)nn1)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C55H95N3O9/c1-7-9-11-13-15-17-19-21-23-25-30-34-51(59)64-47-50(67-53(61)35-31-26-24-22-20-18-16-14-12-10-8-2)45-58-44-49(56-57-58)36-37-52(60)63-43-42-62-40-38-54(3,4)65-41-39-55(5,6)66-46-48-32-28-27-29-33-48/h27-29,32-33,44,50H,7-26,30-31,34-43,45-47H2,1-6H3
InChIKeyDSALNDMFDDNIPK-UHFFFAOYSA-N
XLogP13.20
TPSA137.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.38
LogP ≤ 513.20
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-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate with MolForge

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Related Compounds

[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
2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
CID 134219078
[1-[4-[3-(2-hydroxyethoxy)-3-oxopropyl]triazol-1-yl]-3-nonanoyloxypropan-2-yl] decanoate
CID 153491267
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate
CID 177206459
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate
CID 155027333
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate (CID 134219020) is [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)OCCOCCC(C)(C)OCCC(C)(C)OCc2ccccc2)nn1)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is DSALNDMFDDNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H95N3O9/c1-7-9-11-13-15-17-19-21-23-25-30-34-51(59)64-47-50(67-53(61)35-31-26-24-22-20-18-16-14-12-10-8-2)45-58-44-49(56-57-58)36-37-52(60)63-43-42-62-40-38-54(3,4)65-41-39-55(5,6)66-46-48-32-28-27-29-33-48/h27-29,32-33,44,50H,7-26,30-31,34-43,45-47H2,1-6H3.
What are the key properties of [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate?
[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 942.38 g/mol, XLogP of 13.20, 45 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 134219020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).