1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

C59H112N2O5 — CID 153370641

IUPAC1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCC/C=C/CCC(CCCC)COC(=O)CCCCCCCC[C@@H](CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCCCCCCC
InChIInChI=1S/C59H112N2O5/c1-6-11-16-19-26-33-45-57(62)61(51-38-50-60-48-36-37-49-60)56(43-31-24-20-22-27-34-46-58(63)65-52-54(39-14-9-4)41-29-17-12-7-2)44-32-25-21-23-28-35-47-59(64)66-53-55(40-15-10-5)42-30-18-13-8-3/h12,17,54-56H,6-11,13-16,18-53H2,1-5H3/b17-12+/t54?,55?,56-/m0/s1
InChIKeyQKNGXLNXJAHNAT-RXQHLRGISA-N
MW929.55 g/mol
LogP17.08
Rot. Bonds49

About 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 153370641) has the molecular formula C59H112N2O5 and a molecular weight of 929.55 g/mol. Its IUPAC name is 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Name1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID153370641
Molecular FormulaC59H112N2O5
Molecular Weight929.55 g/mol
Exact Mass928.86
IUPAC Name1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCC/C=C/CCC(CCCC)COC(=O)CCCCCCCC[C@@H](CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCCCCCCC
InChIInChI=1S/C59H112N2O5/c1-6-11-16-19-26-33-45-57(62)61(51-38-50-60-48-36-37-49-60)56(43-31-24-20-22-27-34-46-58(63)65-52-54(39-14-9-4)41-29-17-12-7-2)44-32-25-21-23-28-35-47-59(64)66-53-55(40-15-10-5)42-30-18-13-8-3/h12,17,54-56H,6-11,13-16,18-53H2,1-5H3/b17-12+/t54?,55?,56-/m0/s1
InChIKeyQKNGXLNXJAHNAT-RXQHLRGISA-N
XLogP17.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.55
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate with MolForge

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Launch Full Analysis

Related Compounds

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ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
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ethyl 6-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
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ethyl 7-[(1R,2S)-2-oct-1-enyl-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
CID 68122193
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19-(Octadec-9-enoyloxymethyl)-21-pyrrolidin-1-ylhenicos-9-enoic acid
CID 77535442
Ethyl 7-[2-(3-cyclohexyl-3-oxoprop-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate
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ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (CID 153370641) is 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is CC/C=C/CCC(CCCC)COC(=O)CCCCCCCC[C@@H](CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCCCCCCC.
What is the InChIKey of 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is QKNGXLNXJAHNAT-RXQHLRGISA-N. The full InChI is InChI=1S/C59H112N2O5/c1-6-11-16-19-26-33-45-57(62)61(51-38-50-60-48-36-37-49-60)56(43-31-24-20-22-27-34-46-58(63)65-52-54(39-14-9-4)41-29-17-12-7-2)44-32-25-21-23-28-35-47-59(64)66-53-55(40-15-10-5)42-30-18-13-8-3/h12,17,54-56H,6-11,13-16,18-53H2,1-5H3/b17-12+/t54?,55?,56-/m0/s1.
What are the key properties of 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 929.55 g/mol, XLogP of 17.08, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 153370641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).