[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane

C57H101N3O13 — CID 169233829

IUPAC[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane
SMILESCC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)n1ccnc1
InChIInChI=1S/C55H95N3O13.C2H6/c1-5-9-13-17-20-23-27-31-50(60)69-43-47(42-68-49(59)30-26-16-12-8-4)40-53(63)66-38-36-57(55(65)58-35-34-56-46-58)37-39-67-54(64)41-48(44-70-51(61)32-28-24-21-18-14-10-6-2)45-71-52(62)33-29-25-22-19-15-11-7-3;1-2/h34-35,46-48H,5-33,36-45H2,1-4H3;1-2H3
InChIKeyGVDBHEDWITWQNU-UHFFFAOYSA-N
MW1036.44 g/mol
LogP12.84
Rot. Bonds47

About [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane

[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane (PubChem CID 169233829) has the molecular formula C57H101N3O13 and a molecular weight of 1036.44 g/mol. Its IUPAC name is [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane.

Molecular Properties

Compound Name[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane
PubChem CID169233829
Molecular FormulaC57H101N3O13
Molecular Weight1036.44 g/mol
Exact Mass1035.73
IUPAC Name[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane
SMILESCC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)n1ccnc1
InChIInChI=1S/C55H95N3O13.C2H6/c1-5-9-13-17-20-23-27-31-50(60)69-43-47(42-68-49(59)30-26-16-12-8-4)40-53(63)66-38-36-57(55(65)58-35-34-56-46-58)37-39-67-54(64)41-48(44-70-51(61)32-28-24-21-18-14-10-6-2)45-71-52(62)33-29-25-22-19-15-11-7-3;1-2/h34-35,46-48H,5-33,36-45H2,1-4H3;1-2H3
InChIKeyGVDBHEDWITWQNU-UHFFFAOYSA-N
XLogP12.84
TPSA195.93 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.44
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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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Related Compounds

[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
CID 169233826
butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate
CID 169233820
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
N,N-bis(2-ethoxyethyl)imidazole-1-carboxamide
CID 82961251
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
CID 169291244
[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
CID 169291299
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane
CID 169233832
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane?
The IUPAC name of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane (CID 169233829) is [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane.
What is the SMILES notation for [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane?
The canonical SMILES for [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane is CC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)n1ccnc1.
What is the InChIKey of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane?
The InChIKey is GVDBHEDWITWQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H95N3O13.C2H6/c1-5-9-13-17-20-23-27-31-50(60)69-43-47(42-68-49(59)30-26-16-12-8-4)40-53(63)66-38-36-57(55(65)58-35-34-56-46-58)37-39-67-54(64)41-48(44-70-51(61)32-28-24-21-18-14-10-6-2)45-71-52(62)33-29-25-22-19-15-11-7-3;1-2/h34-35,46-48H,5-33,36-45H2,1-4H3;1-2H3.
What are the key properties of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane?
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane has a molecular weight of 1036.44 g/mol, XLogP of 12.84, 47 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane is sourced from PubChem (CID 169233829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).