8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate

C48H92N2O5 — CID 169182897

IUPAC8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate
SMILESCCCCCCCCOCCCCCCCCOC(=O)CCN(CCC(OCCCCCCCCOCCCCCCCC)=C1CCC1)CCN1CCCC1
InChIInChI=1S/C48H92N2O5/c1-3-5-7-9-15-23-40-52-42-25-17-11-13-19-27-44-54-47(46-30-29-31-46)32-36-50(39-38-49-34-21-22-35-49)37-33-48(51)55-45-28-20-14-12-18-26-43-53-41-24-16-10-8-6-4-2/h3-45H2,1-2H3
InChIKeyPQKVBUOQJJAVEU-UHFFFAOYSA-N
MW777.27 g/mol
LogP12.60
Rot. Bonds42

About 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate

8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate (PubChem CID 169182897) has the molecular formula C48H92N2O5 and a molecular weight of 777.27 g/mol. Its IUPAC name is 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate.

Molecular Properties

Compound Name8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate
PubChem CID169182897
Molecular FormulaC48H92N2O5
Molecular Weight777.27 g/mol
Exact Mass776.70
IUPAC Name8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate
SMILESCCCCCCCCOCCCCCCCCOC(=O)CCN(CCC(OCCCCCCCCOCCCCCCCC)=C1CCC1)CCN1CCCC1
InChIInChI=1S/C48H92N2O5/c1-3-5-7-9-15-23-40-52-42-25-17-11-13-19-27-44-54-47(46-30-29-31-46)32-36-50(39-38-49-34-21-22-35-49)37-33-48(51)55-45-28-20-14-12-18-26-43-53-41-24-16-10-8-6-4-2/h3-45H2,1-2H3
InChIKeyPQKVBUOQJJAVEU-UHFFFAOYSA-N
XLogP12.60
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.27
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329925
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
3-[3-ethoxypropyl(2-piperidin-1-ylethyl)amino]propanoic acid
CID 82330337
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
CID 168857954

Frequently Asked Questions

What is the IUPAC name of 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate?
The IUPAC name of 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate (CID 169182897) is 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate.
What is the SMILES notation for 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate?
The canonical SMILES for 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate is CCCCCCCCOCCCCCCCCOC(=O)CCN(CCC(OCCCCCCCCOCCCCCCCC)=C1CCC1)CCN1CCCC1.
What is the InChIKey of 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate?
The InChIKey is PQKVBUOQJJAVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N2O5/c1-3-5-7-9-15-23-40-52-42-25-17-11-13-19-27-44-54-47(46-30-29-31-46)32-36-50(39-38-49-34-21-22-35-49)37-33-48(51)55-45-28-20-14-12-18-26-43-53-41-24-16-10-8-6-4-2/h3-45H2,1-2H3.
What are the key properties of 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate?
8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate has a molecular weight of 777.27 g/mol, XLogP of 12.60, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate is sourced from PubChem (CID 169182897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).