(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid

C36H58O4 — CID 87552029

IUPAC(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O.CC/C=C\C/C=C\CC/C=C\CC/C=C\CCC(=O)O
InChIInChI=1S/C18H30O2.C18H28O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-4,6-7,10-11,14-15H,2,5,8-9,12-13,16-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+;4-3-,7-6-,11-10-,15-14-
InChIKeyUYDIBUGKJUHCLC-GYNGVGEISA-N
MW554.86 g/mol
LogP11.10
Rot. Bonds25

About (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid

(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid (PubChem CID 87552029) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid
PubChem CID87552029
Molecular FormulaC36H58O4
Molecular Weight554.86 g/mol
Exact Mass554.43
IUPAC Name(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O.CC/C=C\C/C=C\CC/C=C\CC/C=C\CCC(=O)O
InChIInChI=1S/C18H30O2.C18H28O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-4,6-7,10-11,14-15H,2,5,8-9,12-13,16-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+;4-3-,7-6-,11-10-,15-14-
InChIKeyUYDIBUGKJUHCLC-GYNGVGEISA-N
XLogP11.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid with MolForge

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
CID 87067082
CID 87067082
(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,16,19-pentaenoic acid
CID 89050149
(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

Frequently Asked Questions

What is the IUPAC name of (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid?
The IUPAC name of (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid (CID 87552029) is (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid.
What is the SMILES notation for (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid?
The canonical SMILES for (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O.CC/C=C\C/C=C\CC/C=C\CC/C=C\CCC(=O)O.
What is the InChIKey of (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid?
The InChIKey is UYDIBUGKJUHCLC-GYNGVGEISA-N. The full InChI is InChI=1S/C18H30O2.C18H28O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-4,6-7,10-11,14-15H,2,5,8-9,12-13,16-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+;4-3-,7-6-,11-10-,15-14-.
What are the key properties of (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid?
(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid has a molecular weight of 554.86 g/mol, XLogP of 11.10, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 87552029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).