[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate

C60H116O6 — CID 131807153

IUPAC[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3/t57-/m0/s1
InChIKeyMNZLGYYONDGMSK-SMWREMLRSA-N
MW933.58 g/mol
LogP19.94
Rot. Bonds56

About [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate

[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate (PubChem CID 131807153) has the molecular formula C60H116O6 and a molecular weight of 933.58 g/mol. Its IUPAC name is [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate
PubChem CID131807153
Molecular FormulaC60H116O6
Molecular Weight933.58 g/mol
Exact Mass932.88
IUPAC Name[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3/t57-/m0/s1
InChIKeyMNZLGYYONDGMSK-SMWREMLRSA-N
XLogP19.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.58
LogP ≤ 519.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate?
The IUPAC name of [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate (CID 131807153) is [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate?
The InChIKey is MNZLGYYONDGMSK-SMWREMLRSA-N. The full InChI is InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3/t57-/m0/s1.
What are the key properties of [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate?
[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate has a molecular weight of 933.58 g/mol, XLogP of 19.94, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate is sourced from PubChem (CID 131807153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).