octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)

C72H120O8 — CID 161443893

IUPACoctadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCC=CCCCCC(=O)O
InChIInChI=1S/4C18H30O2/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2*6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);2*5-10H,2-4,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-;;;
InChIKeyVZQHJXKWUARRMA-OSXYTDMGSA-N
MW1113.74 g/mol
LogP22.64
Rot. Bonds52

About octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)

octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid) (PubChem CID 161443893) has the molecular formula C72H120O8 and a molecular weight of 1113.74 g/mol. Its IUPAC name is octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid).

Molecular Properties

Compound Nameoctadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
PubChem CID161443893
Molecular FormulaC72H120O8
Molecular Weight1113.74 g/mol
Exact Mass1112.90
IUPAC Nameoctadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCC=CCCCCC(=O)O
InChIInChI=1S/4C18H30O2/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2*6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);2*5-10H,2-4,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-;;;
InChIKeyVZQHJXKWUARRMA-OSXYTDMGSA-N
XLogP22.64
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.74
LogP ≤ 522.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid) with MolForge

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Related Compounds

(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
octadeca-6,9,11-trienoic acid
CID 85068576
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
tetracosa-16,19-dienoic acid
CID 169277269
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516

Frequently Asked Questions

What is the IUPAC name of octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)?
The IUPAC name of octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid) (CID 161443893) is octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid).
What is the SMILES notation for octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)?
The canonical SMILES for octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid) is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCC=CCCCCC(=O)O.
What is the InChIKey of octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)?
The InChIKey is VZQHJXKWUARRMA-OSXYTDMGSA-N. The full InChI is InChI=1S/4C18H30O2/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2*6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);2*5-10H,2-4,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-;;;.
What are the key properties of octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)?
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid) has a molecular weight of 1113.74 g/mol, XLogP of 22.64, 52 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid) is sourced from PubChem (CID 161443893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).