2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

C69H98O6 — CID 19877466

IUPAC2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC
InChIInChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h28-63,66H,4-27,64-65H2,1-3H3/b31-28+,32-29+,33-30+,37-34+,38-35+,39-36+,43-40+,44-41+,45-42+,49-46+,50-47+,51-48+,55-52+,56-53+,57-54+,61-58+,62-59+,63-60+
InChIKeyXJLUMEKMCUOXCS-BPHZDVEQSA-N
MW1023.54 g/mol
LogP19.42
Rot. Bonds47

About 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 19877466) has the molecular formula C69H98O6 and a molecular weight of 1023.54 g/mol. Its IUPAC name is 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Name2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
PubChem CID19877466
Molecular FormulaC69H98O6
Molecular Weight1023.54 g/mol
Exact Mass1022.74
IUPAC Name2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC
InChIInChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h28-63,66H,4-27,64-65H2,1-3H3/b31-28+,32-29+,33-30+,37-34+,38-35+,39-36+,43-40+,44-41+,45-42+,49-46+,50-47+,51-48+,55-52+,56-53+,57-54+,61-58+,62-59+,63-60+
InChIKeyXJLUMEKMCUOXCS-BPHZDVEQSA-N
XLogP19.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.54
LogP ≤ 519.42
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate with MolForge

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Related Compounds

2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate
CID 86187771
1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
CID 42629562
2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 151168003
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
[(2R)-2,3-di(docosa-2,4,6,8,10,12-hexaenoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87082298
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134765087
2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 175960848

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (CID 19877466) is 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC.
What is the InChIKey of 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is XJLUMEKMCUOXCS-BPHZDVEQSA-N. The full InChI is InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h28-63,66H,4-27,64-65H2,1-3H3/b31-28+,32-29+,33-30+,37-34+,38-35+,39-36+,43-40+,44-41+,45-42+,49-46+,50-47+,51-48+,55-52+,56-53+,57-54+,61-58+,62-59+,63-60+.
What are the key properties of 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 1023.54 g/mol, XLogP of 19.42, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 19877466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).