[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C39H66O5 — CID 53478148

IUPAC[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C39H66O5/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/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t37-/m0/s1
InChIKeyJLNOLJTYJZCGLK-XSZFGFPMSA-N
MW614.95 g/mol
LogP10.84
Rot. Bonds31

About [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 53478148) has the molecular formula C39H66O5 and a molecular weight of 614.95 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID53478148
Molecular FormulaC39H66O5
Molecular Weight614.95 g/mol
Exact Mass614.49
IUPAC Name[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C39H66O5/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/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t37-/m0/s1
InChIKeyJLNOLJTYJZCGLK-XSZFGFPMSA-N
XLogP10.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 510.84
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

(1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate
CID 164509437
[(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (E)-octadec-11-enoate
CID 134760594
[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (E)-tetracos-15-enoate
CID 134781400
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 53478310
[1-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-3-hydroxypropan-2-yl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
CID 164504561
[3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate
CID 138181007
[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate
CID 138153776
[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate
CID 162875490
[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate
CID 164501372
[3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] heptacosanoate
CID 138238107
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] octadeca-9,12,15-trienoate
CID 163084885
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] icosanoate
CID 53478168

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 53478148) is [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is JLNOLJTYJZCGLK-XSZFGFPMSA-N. The full InChI is InChI=1S/C39H66O5/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/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t37-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 614.95 g/mol, XLogP of 10.84, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 53478148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).