heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate

C55H109NO6 — CID 123562045

IUPACheptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(=O)CCC(=O)NCCOCCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C55H109NO6/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2)62-53(58)44-43-52(57)56-47-50-60-48-46-55(6,10-3)61-49-45-54(4,5)59-7/h51H,8-50H2,1-7H3,(H,56,57)
InChIKeyZYHLGVXKYAPHSL-UHFFFAOYSA-N
MW880.48 g/mol
LogP16.50
Rot. Bonds50

About heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate

heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate (PubChem CID 123562045) has the molecular formula C55H109NO6 and a molecular weight of 880.48 g/mol. Its IUPAC name is heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameheptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
PubChem CID123562045
Molecular FormulaC55H109NO6
Molecular Weight880.48 g/mol
Exact Mass879.83
IUPAC Nameheptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(=O)CCC(=O)NCCOCCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C55H109NO6/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2)62-53(58)44-43-52(57)56-47-50-60-48-46-55(6,10-3)61-49-45-54(4,5)59-7/h51H,8-50H2,1-7H3,(H,56,57)
InChIKeyZYHLGVXKYAPHSL-UHFFFAOYSA-N
XLogP16.50
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.48
LogP ≤ 516.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate
CID 91295389
hexatriacontan-18-yl (3S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-6-oxohexanoate
CID 58391284
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea
CID 123791560
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 170040570
2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)
CID 171639391
O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate
CID 87968972
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
N-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethyl]tetradecanamide
CID 156529774

Frequently Asked Questions

What is the IUPAC name of heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate?
The IUPAC name of heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate (CID 123562045) is heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(=O)CCC(=O)NCCOCCC(C)(CC)OCCC(C)(C)OC.
What is the InChIKey of heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate?
The InChIKey is ZYHLGVXKYAPHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H109NO6/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2)62-53(58)44-43-52(57)56-47-50-60-48-46-55(6,10-3)61-49-45-54(4,5)59-7/h51H,8-50H2,1-7H3,(H,56,57).
What are the key properties of heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate?
heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate has a molecular weight of 880.48 g/mol, XLogP of 16.50, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 123562045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).