[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C54H94N2O11 — CID 172946254

IUPAC[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C54H94N2O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(60)66-47-49(48-67-54(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)55-50(57)37-39-62-41-43-64-45-46-65-44-42-63-40-38-56-51(58)35-36-52(56)59/h17-20,35-36,49H,3-16,21-34,37-48H2,1-2H3,(H,55,57)/b19-17-,20-18-
InChIKeyKXDYLSKNRGAZAP-CLFAGFIQSA-N
MW947.35 g/mol
LogP11.01
Rot. Bonds50

About [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 172946254) has the molecular formula C54H94N2O11 and a molecular weight of 947.35 g/mol. Its IUPAC name is [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID172946254
Molecular FormulaC54H94N2O11
Molecular Weight947.35 g/mol
Exact Mass946.69
IUPAC Name[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C54H94N2O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(60)66-47-49(48-67-54(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)55-50(57)37-39-62-41-43-64-45-46-65-44-42-63-40-38-56-51(58)35-36-52(56)59/h17-20,35-36,49H,3-16,21-34,37-48H2,1-2H3,(H,55,57)/b19-17-,20-18-
InChIKeyKXDYLSKNRGAZAP-CLFAGFIQSA-N
XLogP11.01
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.35
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate 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

[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate
CID 73430562
[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate
CID 145097710
2-acetamidododecyl octadec-9-enoate
CID 54534222
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]-N-methylpropanamide
CID 71127231
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 172946254) is [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is KXDYLSKNRGAZAP-CLFAGFIQSA-N. The full InChI is InChI=1S/C54H94N2O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(60)66-47-49(48-67-54(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)55-50(57)37-39-62-41-43-64-45-46-65-44-42-63-40-38-56-51(58)35-36-52(56)59/h17-20,35-36,49H,3-16,21-34,37-48H2,1-2H3,(H,55,57)/b19-17-,20-18-.
What are the key properties of [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 947.35 g/mol, XLogP of 11.01, 50 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 172946254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).