(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C59H108O6 — CID 138166033

IUPAC(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
SMILESCCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h22,25,27,29-30,32,56H,4-21,23-24,26,28,31,33-55H2,1-3H3/b25-22-,29-27-,32-30-
InChIKeyGZXKZKSKLMNKOJ-OFJMPNJISA-N
MW913.51 g/mol
LogP18.88
Rot. Bonds52

About (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138166033) has the molecular formula C59H108O6 and a molecular weight of 913.51 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
PubChem CID138166033
Molecular FormulaC59H108O6
Molecular Weight913.51 g/mol
Exact Mass912.81
IUPAC Name(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
SMILESCCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h22,25,27,29-30,32,56H,4-21,23-24,26,28,31,33-55H2,1-3H3/b25-22-,29-27-,32-30-
InChIKeyGZXKZKSKLMNKOJ-OFJMPNJISA-N
XLogP18.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.51
LogP ≤ 518.88
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
(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-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
The IUPAC name of (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138166033) is (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
The canonical SMILES for (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
The InChIKey is GZXKZKSKLMNKOJ-OFJMPNJISA-N. The full InChI is InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h22,25,27,29-30,32,56H,4-21,23-24,26,28,31,33-55H2,1-3H3/b25-22-,29-27-,32-30-.
What are the key properties of (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 913.51 g/mol, XLogP of 18.88, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138166033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).