zinc bis(octadeca-5,7-diynoate)

C36H54O4Zn — CID 21264952

IUPACzinc bis(octadeca-5,7-diynoate)
SMILESCCCCCCCCCCC#CC#CCCCC(=O)[O-].CCCCCCCCCCC#CC#CCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H28O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-10,15-17H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyDAZCNCSZNKBVAB-UHFFFAOYSA-L
MW616.21 g/mol
LogP6.89
Rot. Bonds22

About zinc bis(octadeca-5,7-diynoate)

zinc bis(octadeca-5,7-diynoate) (PubChem CID 21264952) has the molecular formula C36H54O4Zn and a molecular weight of 616.21 g/mol. Its IUPAC name is zinc bis(octadeca-5,7-diynoate).

Molecular Properties

Compound Namezinc bis(octadeca-5,7-diynoate)
PubChem CID21264952
Molecular FormulaC36H54O4Zn
Molecular Weight616.21 g/mol
Exact Mass614.33
IUPAC Namezinc bis(octadeca-5,7-diynoate)
SMILESCCCCCCCCCCC#CC#CCCCC(=O)[O-].CCCCCCCCCCC#CC#CCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H28O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-10,15-17H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyDAZCNCSZNKBVAB-UHFFFAOYSA-L
XLogP6.89
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.21
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodeca-5,7-diynedioate
CID 7019580
docos-13-ynoate;bis(trimethylazanium);chloride
CID 141426777
dizinc bis(octadecanoate)
CID 21187064
henicosa-2,4-diynoate
CID 102596615
hexadeca-2,4-diynoate
CID 102596611
docosa-4,6-diynoic acid
CID 155657987
ethanol;hexadeca-5,7-diynamide
CID 87990154
sodium;carbane;octanoate
CID 88711912
trizinc;bis(octadecanoate);dicarbonate
CID 173241774
zinc;cobalt(2+);bis(octadecanoate)
CID 159850249
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of zinc bis(octadeca-5,7-diynoate)?
The IUPAC name of zinc bis(octadeca-5,7-diynoate) (CID 21264952) is zinc bis(octadeca-5,7-diynoate).
What is the SMILES notation for zinc bis(octadeca-5,7-diynoate)?
The canonical SMILES for zinc bis(octadeca-5,7-diynoate) is CCCCCCCCCCC#CC#CCCCC(=O)[O-].CCCCCCCCCCC#CC#CCCCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(octadeca-5,7-diynoate)?
The InChIKey is DAZCNCSZNKBVAB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H28O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-10,15-17H2,1H3,(H,19,20);/q;;+2/p-2.
What are the key properties of zinc bis(octadeca-5,7-diynoate)?
zinc bis(octadeca-5,7-diynoate) has a molecular weight of 616.21 g/mol, XLogP of 6.89, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(octadeca-5,7-diynoate) is sourced from PubChem (CID 21264952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).