tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)

C72H124O8Zr — CID 122706867

IUPACtetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Zr+4]
InChIInChI=1S/4C18H32O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4/b4*7-6-,10-9-;
InChIKeyFHKLMBANUTXHKQ-LPPMGWMRSA-J
MW1209.00 g/mol
LogP18.20
Rot. Bonds56

About tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)

tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+) (PubChem CID 122706867) has the molecular formula C72H124O8Zr and a molecular weight of 1209.00 g/mol. Its IUPAC name is tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
PubChem CID122706867
Molecular FormulaC72H124O8Zr
Molecular Weight1209.00 g/mol
Exact Mass1206.83
IUPAC Nametetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Zr+4]
InChIInChI=1S/4C18H32O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4/b4*7-6-,10-9-;
InChIKeyFHKLMBANUTXHKQ-LPPMGWMRSA-J
XLogP18.20
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.00
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+) with MolForge

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Related Compounds

(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
CID 20842033
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
sodium icosa-11,14-dienoate
CID 155896893
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)
CID 159769505
azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 162516291
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985

Frequently Asked Questions

What is the IUPAC name of tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)?
The IUPAC name of tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+) (CID 122706867) is tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+).
What is the SMILES notation for tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)?
The canonical SMILES for tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Zr+4].
What is the InChIKey of tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)?
The InChIKey is FHKLMBANUTXHKQ-LPPMGWMRSA-J. The full InChI is InChI=1S/4C18H32O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4/b4*7-6-,10-9-;.
What are the key properties of tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)?
tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+) has a molecular weight of 1209.00 g/mol, XLogP of 18.20, 56 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+) is sourced from PubChem (CID 122706867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).