2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol

C61H121NO8 — CID 87199255

IUPAC2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.OCCNCCO
InChIInChI=1S/C57H110O6.C4H11NO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;6-3-1-5-2-4-7/h54H,4-53H2,1-3H3;5-7H,1-4H2
InChIKeyHTYYTDLSTUGDKE-UHFFFAOYSA-N
MW996.64 g/mol
LogP17.33
Rot. Bonds57

About 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol

2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol (PubChem CID 87199255) has the molecular formula C61H121NO8 and a molecular weight of 996.64 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol
PubChem CID87199255
Molecular FormulaC61H121NO8
Molecular Weight996.64 g/mol
Exact Mass995.91
IUPAC Name2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.OCCNCCO
InChIInChI=1S/C57H110O6.C4H11NO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;6-3-1-5-2-4-7/h54H,4-53H2,1-3H3;5-7H,1-4H2
InChIKeyHTYYTDLSTUGDKE-UHFFFAOYSA-N
XLogP17.33
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds57
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.64
LogP ≤ 517.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol (CID 87199255) is 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.OCCNCCO.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol?
The InChIKey is HTYYTDLSTUGDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6.C4H11NO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;6-3-1-5-2-4-7/h54H,4-53H2,1-3H3;5-7H,1-4H2.
What are the key properties of 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol?
2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol has a molecular weight of 996.64 g/mol, XLogP of 17.33, 57 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 87199255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).