1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate

C86H164N2O8 — CID 89031725

IUPAC1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
SMILESC=COC(CCC)OC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NC(C)NC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OC(CCC)OC=C
InChIInChI=1S/C86H164N2O8/c1-10-18-22-26-38-50-64-77(79(66-52-40-28-24-20-12-3)70-56-44-32-36-48-60-74-83(91)95-85(62-14-5)93-16-7)68-54-42-30-34-46-58-72-81(89)87-76(9)88-82(90)73-59-47-35-31-43-55-69-78(65-51-39-27-23-19-11-2)80(67-53-41-29-25-21-13-4)71-57-45-33-37-49-61-75-84(92)96-86(63-15-6)94-17-8/h16-17,76-80,85-86H,7-8,10-15,18-75H2,1-6,9H3,(H,87,89)(H,88,90)
InChIKeyJAHFXJXGKAGWAS-UHFFFAOYSA-N
MW1354.26 g/mol
LogP27.17
Rot. Bonds78

About 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate

1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate (PubChem CID 89031725) has the molecular formula C86H164N2O8 and a molecular weight of 1354.26 g/mol. Its IUPAC name is 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate.

Molecular Properties

Compound Name1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
PubChem CID89031725
Molecular FormulaC86H164N2O8
Molecular Weight1354.26 g/mol
Exact Mass1353.25
IUPAC Name1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
SMILESC=COC(CCC)OC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NC(C)NC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OC(CCC)OC=C
InChIInChI=1S/C86H164N2O8/c1-10-18-22-26-38-50-64-77(79(66-52-40-28-24-20-12-3)70-56-44-32-36-48-60-74-83(91)95-85(62-14-5)93-16-7)68-54-42-30-34-46-58-72-81(89)87-76(9)88-82(90)73-59-47-35-31-43-55-69-78(65-51-39-27-23-19-11-2)80(67-53-41-29-25-21-13-4)71-57-45-33-37-49-61-75-84(92)96-86(63-15-6)94-17-8/h16-17,76-80,85-86H,7-8,10-15,18-75H2,1-6,9H3,(H,87,89)(H,88,90)
InChIKeyJAHFXJXGKAGWAS-UHFFFAOYSA-N
XLogP27.17
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds78
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.26
LogP ≤ 527.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-decanoyloxybutyl decanoate
CID 141030652
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
N-pentan-2-ylundecanamide
CID 173258559
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1,1-bis(ethenoxy)octadecane
CID 19822568
1-acetyloxybutyl hexanoate
CID 57134714
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The IUPAC name of 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate (CID 89031725) is 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate.
What is the SMILES notation for 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The canonical SMILES for 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate is C=COC(CCC)OC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NC(C)NC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OC(CCC)OC=C.
What is the InChIKey of 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The InChIKey is JAHFXJXGKAGWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H164N2O8/c1-10-18-22-26-38-50-64-77(79(66-52-40-28-24-20-12-3)70-56-44-32-36-48-60-74-83(91)95-85(62-14-5)93-16-7)68-54-42-30-34-46-58-72-81(89)87-76(9)88-82(90)73-59-47-35-31-43-55-69-78(65-51-39-27-23-19-11-2)80(67-53-41-29-25-21-13-4)71-57-45-33-37-49-61-75-84(92)96-86(63-15-6)94-17-8/h16-17,76-80,85-86H,7-8,10-15,18-75H2,1-6,9H3,(H,87,89)(H,88,90).
What are the key properties of 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate has a molecular weight of 1354.26 g/mol, XLogP of 27.17, 78 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxybutyl 20-[1-[[20-(1-ethenoxybutoxy)-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate is sourced from PubChem (CID 89031725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).