(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C58H104O6 — CID 138273866

IUPAC(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
SMILESCCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,22,24,26,28,30-31,55H,4-15,17-18,20-21,23,25,27,29,32-54H2,1-3H3/b19-16-,24-22-,28-26-,31-30-
InChIKeyUPVFMNFTWXBZGE-SCTAORRRSA-N
MW897.46 g/mol
LogP18.26
Rot. Bonds50

About (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138273866) has the molecular formula C58H104O6 and a molecular weight of 897.46 g/mol. Its IUPAC name is (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

Compound Name(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
PubChem CID138273866
Molecular FormulaC58H104O6
Molecular Weight897.46 g/mol
Exact Mass896.78
IUPAC Name(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
SMILESCCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,22,24,26,28,30-31,55H,4-15,17-18,20-21,23,25,27,29,32-54H2,1-3H3/b19-16-,24-22-,28-26-,31-30-
InChIKeyUPVFMNFTWXBZGE-SCTAORRRSA-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
[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
[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 (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
The IUPAC name of (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138273866) is (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.
What is the SMILES notation for (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
The canonical SMILES for (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
The InChIKey is UPVFMNFTWXBZGE-SCTAORRRSA-N. The full InChI is InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,22,24,26,28,30-31,55H,4-15,17-18,20-21,23,25,27,29,32-54H2,1-3H3/b19-16-,24-22-,28-26-,31-30-.
What are the key properties of (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate 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 (2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).