[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate

C57H109NO4 — CID 54356459

IUPAC[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CNCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C57H109NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-53-55(62-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,55,58H,4-25,28,31-54H2,1-3H3
InChIKeyUJLBNJPEZONJOR-UHFFFAOYSA-N
MW872.50 g/mol
LogP18.37
Rot. Bonds52

About [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate

[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate (PubChem CID 54356459) has the molecular formula C57H109NO4 and a molecular weight of 872.50 g/mol. Its IUPAC name is [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate
PubChem CID54356459
Molecular FormulaC57H109NO4
Molecular Weight872.50 g/mol
Exact Mass871.84
IUPAC Name[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CNCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C57H109NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-53-55(62-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,55,58H,4-25,28,31-54H2,1-3H3
InChIKeyUJLBNJPEZONJOR-UHFFFAOYSA-N
XLogP18.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.50
LogP ≤ 518.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate with MolForge

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate?
The IUPAC name of [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate (CID 54356459) is [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate.
What is the SMILES notation for [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate?
The canonical SMILES for [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(CNCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate?
The InChIKey is UJLBNJPEZONJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H109NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-53-55(62-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,55,58H,4-25,28,31-54H2,1-3H3.
What are the key properties of [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate?
[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate has a molecular weight of 872.50 g/mol, XLogP of 18.37, 52 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate is sourced from PubChem (CID 54356459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).