(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate

C39H64O5 — CID 53422221

IUPAC(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3
InChIKeyRAPBJBKXYYMYAY-UHFFFAOYSA-N
MW612.94 g/mol
LogP10.61
Rot. Bonds30

About (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate

(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate (PubChem CID 53422221) has the molecular formula C39H64O5 and a molecular weight of 612.94 g/mol. Its IUPAC name is (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate
PubChem CID53422221
Molecular FormulaC39H64O5
Molecular Weight612.94 g/mol
Exact Mass612.48
IUPAC Name(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3
InChIKeyRAPBJBKXYYMYAY-UHFFFAOYSA-N
XLogP10.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134775027
[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138304346
[3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 14275413
[3-hydroxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropyl] (29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoate
CID 164500703
[1-hydroxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
CID 164503645
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 53478319
[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropan-2-yl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoate
CID 164509334
[3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate
CID 164501241
[2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 89099322
[(2S)-3-hydroxy-2-icosa-8,11,14,17-tetraenoyloxypropyl] docosa-7,10,13,16,19-pentaenoate
CID 162944366
[3-hydroxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
CID 164502185
[(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
CID 162869873

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate?
The IUPAC name of (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate (CID 53422221) is (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate.
What is the SMILES notation for (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate?
The canonical SMILES for (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC.
What is the InChIKey of (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate?
The InChIKey is RAPBJBKXYYMYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3.
What are the key properties of (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate?
(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate has a molecular weight of 612.94 g/mol, XLogP of 10.61, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate is sourced from PubChem (CID 53422221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).