ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate

C34H64N2O8 — CID 630042

IUPACethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate
SMILESCCOC(=O)CCCCCCCCCCN(C)C(=O)COCCOCC(=O)N(C)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C34H64N2O8/c1-5-43-33(39)23-19-15-11-7-9-13-17-21-25-35(3)31(37)29-41-27-28-42-30-32(38)36(4)26-22-18-14-10-8-12-16-20-24-34(40)44-6-2/h5-30H2,1-4H3
InChIKeyUSDNXTWYRQGDJV-UHFFFAOYSA-N
MW628.89 g/mol
LogP6.08
Rot. Bonds31

About ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate

ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate (PubChem CID 630042) has the molecular formula C34H64N2O8 and a molecular weight of 628.89 g/mol. Its IUPAC name is ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate.

Molecular Properties

Compound Nameethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate
PubChem CID630042
Molecular FormulaC34H64N2O8
Molecular Weight628.89 g/mol
Exact Mass628.47
IUPAC Nameethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate
SMILESCCOC(=O)CCCCCCCCCCN(C)C(=O)COCCOCC(=O)N(C)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C34H64N2O8/c1-5-43-33(39)23-19-15-11-7-9-13-17-21-25-35(3)31(37)29-41-27-28-42-30-32(38)36(4)26-22-18-14-10-8-12-16-20-24-34(40)44-6-2/h5-30H2,1-4H3
InChIKeyUSDNXTWYRQGDJV-UHFFFAOYSA-N
XLogP6.08
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate?
The IUPAC name of ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate (CID 630042) is ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate.
What is the SMILES notation for ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate?
The canonical SMILES for ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate is CCOC(=O)CCCCCCCCCCN(C)C(=O)COCCOCC(=O)N(C)CCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate?
The InChIKey is USDNXTWYRQGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N2O8/c1-5-43-33(39)23-19-15-11-7-9-13-17-21-25-35(3)31(37)29-41-27-28-42-30-32(38)36(4)26-22-18-14-10-8-12-16-20-24-34(40)44-6-2/h5-30H2,1-4H3.
What are the key properties of ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate?
ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate has a molecular weight of 628.89 g/mol, XLogP of 6.08, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[[2-[2-[2-[(11-ethoxy-11-oxoundecyl)-methylamino]-2-oxoethoxy]ethoxy]acetyl]-methylamino]undecanoate is sourced from PubChem (CID 630042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).