icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate

C58H92O5 — CID 174823698

IUPACicosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC.CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
InChIInChI=1S/C38H60O3.C20H32O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-38(40)41-37(39)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6,8,11-14,17-19,21-22,24,28,30H,3-5,7,9-10,15-16,20,23,25-27,29,31-36H2,1-2H3;6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b8-6-,13-11?,14-12-,19-17?,21-18-,24-22?,30-28?;
InChIKeyVEMVDTXMNGNTEL-RFODXXGWSA-N
MW869.37 g/mol
LogP18.01
Rot. Bonds41

About icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate

icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate (PubChem CID 174823698) has the molecular formula C58H92O5 and a molecular weight of 869.37 g/mol. Its IUPAC name is icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Nameicosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
PubChem CID174823698
Molecular FormulaC58H92O5
Molecular Weight869.37 g/mol
Exact Mass868.69
IUPAC Nameicosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC.CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
InChIInChI=1S/C38H60O3.C20H32O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-38(40)41-37(39)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6,8,11-14,17-19,21-22,24,28,30H,3-5,7,9-10,15-16,20,23,25-27,29,31-36H2,1-2H3;6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b8-6-,13-11?,14-12-,19-17?,21-18-,24-22?,30-28?;
InChIKeyVEMVDTXMNGNTEL-RFODXXGWSA-N
XLogP18.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.37
LogP ≤ 518.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87318881
(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid
CID 175476715
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263
(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
CID 88741992
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 91820710
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;nonanedioic acid
CID 161210613
(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
CID 87638416
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
CID 87290377
CID 87290377

Frequently Asked Questions

What is the IUPAC name of icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate?
The IUPAC name of icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate (CID 174823698) is icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate?
The canonical SMILES for icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC.CCCCCC=CCC=CCC=CCC=CCCCC(=O)O.
What is the InChIKey of icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate?
The InChIKey is VEMVDTXMNGNTEL-RFODXXGWSA-N. The full InChI is InChI=1S/C38H60O3.C20H32O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-38(40)41-37(39)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6,8,11-14,17-19,21-22,24,28,30H,3-5,7,9-10,15-16,20,23,25-27,29,31-36H2,1-2H3;6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b8-6-,13-11?,14-12-,19-17?,21-18-,24-22?,30-28?;.
What are the key properties of icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate?
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate has a molecular weight of 869.37 g/mol, XLogP of 18.01, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 174823698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).