4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide

C106H196N4O14 — CID 91366836

IUPAC4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide
SMILESC=COCCCCC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)CCCCOC=C.C=COCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCCOC=C
InChIInChI=1S/C86H164N2O6.C20H32N2O8/c1-7-13-17-21-33-45-61-79(65-49-37-25-29-41-53-69-83(89)71-57-59-77-93-11-5)81(63-47-35-23-19-15-9-3)67-51-39-27-31-43-55-73-85(91)87-75-76-88-86(92)74-56-44-32-28-40-52-68-82(64-48-36-24-20-16-10-4)80(62-46-34-22-18-14-8-2)66-50-38-26-30-42-54-70-84(90)72-58-60-78-94-12-6;1-3-27-11-5-7-13-29-19(25)15-17(23)21-9-10-22-18(24)16-20(26)30-14-8-6-12-28-4-2/h11-12,79-82H,5-10,13-78H2,1-4H3,(H,87,91)(H,88,92);3-4H,1-2,5-16H2,(H,21,23)(H,22,24)
InChIKeyLWUSPSBSTAQIEY-UHFFFAOYSA-N
MW1750.75 g/mol
LogP27.93
Rot. Bonds100

About 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide

4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide (PubChem CID 91366836) has the molecular formula C106H196N4O14 and a molecular weight of 1750.75 g/mol. Its IUPAC name is 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide.

Molecular Properties

Compound Name4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide
PubChem CID91366836
Molecular FormulaC106H196N4O14
Molecular Weight1750.75 g/mol
Exact Mass1749.47
IUPAC Name4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide
SMILESC=COCCCCC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)CCCCOC=C.C=COCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCCOC=C
InChIInChI=1S/C86H164N2O6.C20H32N2O8/c1-7-13-17-21-33-45-61-79(65-49-37-25-29-41-53-69-83(89)71-57-59-77-93-11-5)81(63-47-35-23-19-15-9-3)67-51-39-27-31-43-55-73-85(91)87-75-76-88-86(92)74-56-44-32-28-40-52-68-82(64-48-36-24-20-16-10-4)80(62-46-34-22-18-14-8-2)66-50-38-26-30-42-54-70-84(90)72-58-60-78-94-12-6;1-3-27-11-5-7-13-29-19(25)15-17(23)21-9-10-22-18(24)16-20(26)30-14-8-6-12-28-4-2/h11-12,79-82H,5-10,13-78H2,1-4H3,(H,87,91)(H,88,92);3-4H,1-2,5-16H2,(H,21,23)(H,22,24)
InChIKeyLWUSPSBSTAQIEY-UHFFFAOYSA-N
XLogP27.93
TPSA240.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds100
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.75
LogP ≤ 527.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide with MolForge

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Related Compounds

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[6-oxo-6-(propylamino)hexyl] octanoate
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dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
dodecyl N-(4-ethenoxybutyl)carbamate
CID 54048350
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
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CID 59645598
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CID 148531467
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CID 58050817

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide?
The IUPAC name of 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide (CID 91366836) is 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide.
What is the SMILES notation for 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide?
The canonical SMILES for 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide is C=COCCCCC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)CCCCOC=C.C=COCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCCOC=C.
What is the InChIKey of 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide?
The InChIKey is LWUSPSBSTAQIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H164N2O6.C20H32N2O8/c1-7-13-17-21-33-45-61-79(65-49-37-25-29-41-53-69-83(89)71-57-59-77-93-11-5)81(63-47-35-23-19-15-9-3)67-51-39-27-31-43-55-73-85(91)87-75-76-88-86(92)74-56-44-32-28-40-52-68-82(64-48-36-24-20-16-10-4)80(62-46-34-22-18-14-8-2)66-50-38-26-30-42-54-70-84(90)72-58-60-78-94-12-6;1-3-27-11-5-7-13-29-19(25)15-17(23)21-9-10-22-18(24)16-20(26)30-14-8-6-12-28-4-2/h11-12,79-82H,5-10,13-78H2,1-4H3,(H,87,91)(H,88,92);3-4H,1-2,5-16H2,(H,21,23)(H,22,24).
What are the key properties of 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide?
4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide has a molecular weight of 1750.75 g/mol, XLogP of 27.93, 100 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide is sourced from PubChem (CID 91366836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).