[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate

C58H104O6 — CID 138262142

IUPAC[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate
SMILESCCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h17,20,22,24,26,28,30,33,55H,4-16,18-19,21,23,25,27,29,31-32,34-54H2,1-3H3/b20-17-,24-22-,28-26-,33-30-
InChIKeySLZAIWZCWMZRBC-IHKWGMDDSA-N
MW897.46 g/mol
LogP18.26
Rot. Bonds50

About [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate

[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate (PubChem CID 138262142) has the molecular formula C58H104O6 and a molecular weight of 897.46 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate.

Molecular Properties

Compound Name[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate
PubChem CID138262142
Molecular FormulaC58H104O6
Molecular Weight897.46 g/mol
Exact Mass896.78
IUPAC Name[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate
SMILESCCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h17,20,22,24,26,28,30,33,55H,4-16,18-19,21,23,25,27,29,31-32,34-54H2,1-3H3/b20-17-,24-22-,28-26-,33-30-
InChIKeySLZAIWZCWMZRBC-IHKWGMDDSA-N
XLogP18.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.46
LogP ≤ 518.26
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': '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
[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
[2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
CID 138204486

Frequently Asked Questions

What is the IUPAC name of [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate?
The IUPAC name of [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate (CID 138262142) is [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate.
What is the SMILES notation for [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate?
The canonical SMILES for [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate?
The InChIKey is SLZAIWZCWMZRBC-IHKWGMDDSA-N. The full InChI is InChI=1S/C58H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h17,20,22,24,26,28,30,33,55H,4-16,18-19,21,23,25,27,29,31-32,34-54H2,1-3H3/b20-17-,24-22-,28-26-,33-30-.
What are the key properties of [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate?
[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate has a molecular weight of 897.46 g/mol, XLogP of 18.26, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138262142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).