(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

C36H60O4 — CID 87369263

IUPAC(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChIInChI=1S/2C18H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-;4-3-,7-6-,10-9-
InChIKeyGNUWJSIDXKLKSU-WYFWKNJNSA-N
MW556.87 g/mol
LogP11.32
Rot. Bonds26

About (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid (PubChem CID 87369263) has the molecular formula C36H60O4 and a molecular weight of 556.87 g/mol. Its IUPAC name is (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
PubChem CID87369263
Molecular FormulaC36H60O4
Molecular Weight556.87 g/mol
Exact Mass556.45
IUPAC Name(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChIInChI=1S/2C18H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-;4-3-,7-6-,10-9-
InChIKeyGNUWJSIDXKLKSU-WYFWKNJNSA-N
XLogP11.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 511.32
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 (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
CID 88741992
(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
(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
octacosa-10,13,16-trienoic acid
CID 169277248
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
heptacosa-14,17-dienoic acid
CID 169276989
henicosa-15,18-dienoic acid
CID 169277369
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The IUPAC name of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid (CID 87369263) is (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid.
What is the SMILES notation for (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The canonical SMILES for (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.
What is the InChIKey of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The InChIKey is GNUWJSIDXKLKSU-WYFWKNJNSA-N. The full InChI is InChI=1S/2C18H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-;4-3-,7-6-,10-9-.
What are the key properties of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid has a molecular weight of 556.87 g/mol, XLogP of 11.32, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 87369263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).