[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C61H104O6 — CID 5283481

IUPAC[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C([2H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32,40,43,58H,4-15,22-24,30-31,33-39,41-42,44-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,43-40-/i56D2,57D2,58D
InChIKeyGHFZWNZLPDAHJI-SCVBJDHBSA-N
MW938.53 g/mol
LogP18.76
Rot. Bonds50

About [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 5283481) has the molecular formula C61H104O6 and a molecular weight of 938.53 g/mol. Its IUPAC name is [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

Compound Name[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
PubChem CID5283481
Molecular FormulaC61H104O6
Molecular Weight938.53 g/mol
Exact Mass937.81
IUPAC Name[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C([2H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32,40,43,58H,4-15,22-24,30-31,33-39,41-42,44-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,43-40-/i56D2,57D2,58D
InChIKeyGHFZWNZLPDAHJI-SCVBJDHBSA-N
XLogP18.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.53
LogP ≤ 518.76
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate with MolForge

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Related Compounds

[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
CID 169438727
[1,1,2,3,3-pentadeuterio-2,3-di(hexadecanoyloxy)propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 169439136
[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165252005
[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165194329
[(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
CID 131754476
[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134746260
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165308148
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
CID 165294366
[2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate
CID 165203895
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 165225292
[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131753845
[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 165299581

Frequently Asked Questions

What is the IUPAC name of [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?
The IUPAC name of [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 5283481) is [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.
What is the SMILES notation for [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?
The canonical SMILES for [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is [2H]C([2H])(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C([2H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?
The InChIKey is GHFZWNZLPDAHJI-SCVBJDHBSA-N. The full InChI is InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32,40,43,58H,4-15,22-24,30-31,33-39,41-42,44-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,43-40-/i56D2,57D2,58D.
What are the key properties of [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?
[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 938.53 g/mol, XLogP of 18.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 5283481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).