[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C50H78O5 — CID 169317564

IUPAC[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCOCc1ccccc1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C50H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-41-49(51)54-45-48(40-36-37-43-53-44-47-38-32-31-33-39-47)46-55-50(52)42-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,31-33,38-39,48H,3-4,9-10,15-16,21-30,34-37,40-46H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChIKeyJLNAAQRMTAGTGK-YTWBPVBXSA-N
MW759.17 g/mol
LogP14.26
Rot. Bonds37

About [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 169317564) has the molecular formula C50H78O5 and a molecular weight of 759.17 g/mol. Its IUPAC name is [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID169317564
Molecular FormulaC50H78O5
Molecular Weight759.17 g/mol
Exact Mass758.58
IUPAC Name[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCOCc1ccccc1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C50H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-41-49(51)54-45-48(40-36-37-43-53-44-47-38-32-31-33-39-47)46-55-50(52)42-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,31-33,38-39,48H,3-4,9-10,15-16,21-30,34-37,40-46H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChIKeyJLNAAQRMTAGTGK-YTWBPVBXSA-N
XLogP14.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.17
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
CID 170035753
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131765192
[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 164500440
[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate
CID 131765901
(2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 132973199
[3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate
CID 164506047
[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
CID 131766125
[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131765785

Frequently Asked Questions

What is the IUPAC name of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 169317564) is [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCOCc1ccccc1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is JLNAAQRMTAGTGK-YTWBPVBXSA-N. The full InChI is InChI=1S/C50H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-41-49(51)54-45-48(40-36-37-43-53-44-47-38-32-31-33-39-47)46-55-50(52)42-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,31-33,38-39,48H,3-4,9-10,15-16,21-30,34-37,40-46H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-.
What are the key properties of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 759.17 g/mol, XLogP of 14.26, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 169317564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).