2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate

C55H96O6 — CID 86187771

IUPAC2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h26-28,31,33,36,39,42,45,48,52H,4-25,29-30,32,34-35,37-38,40-41,43-44,46-47,49-51H2,1-3H3
InChIKeyKERPCXYYJSCWJF-UHFFFAOYSA-N
MW853.37 g/mol
LogP16.87
Rot. Bonds46

About 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate

2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate (PubChem CID 86187771) has the molecular formula C55H96O6 and a molecular weight of 853.37 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate
PubChem CID86187771
Molecular FormulaC55H96O6
Molecular Weight853.37 g/mol
Exact Mass852.72
IUPAC Name2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h26-28,31,33,36,39,42,45,48,52H,4-25,29-30,32,34-35,37-38,40-41,43-44,46-47,49-51H2,1-3H3
InChIKeyKERPCXYYJSCWJF-UHFFFAOYSA-N
XLogP16.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.37
LogP ≤ 516.87
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'}

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Related Compounds

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138169303
[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138194342
[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate
CID 138262142
[2-nonadecanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138278144
[1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138213515
[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 138152521
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138166033
(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
CID 138273866
[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138162072
[1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate
CID 138303593
2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138305334
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138116361

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate?
The IUPAC name of 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate (CID 86187771) is 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate?
The InChIKey is KERPCXYYJSCWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h26-28,31,33,36,39,42,45,48,52H,4-25,29-30,32,34-35,37-38,40-41,43-44,46-47,49-51H2,1-3H3.
What are the key properties of 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate?
2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate has a molecular weight of 853.37 g/mol, XLogP of 16.87, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 86187771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).