zinc;chloroform;bis((Z)-octadec-9-enoate)

C37H67Cl3O4Zn — CID 174862063

IUPACzinc;chloroform;bis((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].ClC(Cl)Cl.[Zn+2]
InChIInChI=1S/2C18H34O2.CHCl3.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1H;/q;;;+2/p-2/b2*10-9-;;
InChIKeyJGUJDQDWMQTWLA-GOJQJELCSA-L
MW747.69 g/mol
LogP11.53
Rot. Bonds30

About zinc;chloroform;bis((Z)-octadec-9-enoate)

zinc;chloroform;bis((Z)-octadec-9-enoate) (PubChem CID 174862063) has the molecular formula C37H67Cl3O4Zn and a molecular weight of 747.69 g/mol. Its IUPAC name is zinc;chloroform;bis((Z)-octadec-9-enoate).

Molecular Properties

Compound Namezinc;chloroform;bis((Z)-octadec-9-enoate)
PubChem CID174862063
Molecular FormulaC37H67Cl3O4Zn
Molecular Weight747.69 g/mol
Exact Mass744.34
IUPAC Namezinc;chloroform;bis((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].ClC(Cl)Cl.[Zn+2]
InChIInChI=1S/2C18H34O2.CHCl3.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1H;/q;;;+2/p-2/b2*10-9-;;
InChIKeyJGUJDQDWMQTWLA-GOJQJELCSA-L
XLogP11.53
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.69
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
lithium (Z)-octadec-9-enoate
CID 23673654
tris(octadec-9-enoate);thulium(3+)
CID 173065522
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885

Frequently Asked Questions

What is the IUPAC name of zinc;chloroform;bis((Z)-octadec-9-enoate)?
The IUPAC name of zinc;chloroform;bis((Z)-octadec-9-enoate) (CID 174862063) is zinc;chloroform;bis((Z)-octadec-9-enoate).
What is the SMILES notation for zinc;chloroform;bis((Z)-octadec-9-enoate)?
The canonical SMILES for zinc;chloroform;bis((Z)-octadec-9-enoate) is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].ClC(Cl)Cl.[Zn+2].
What is the InChIKey of zinc;chloroform;bis((Z)-octadec-9-enoate)?
The InChIKey is JGUJDQDWMQTWLA-GOJQJELCSA-L. The full InChI is InChI=1S/2C18H34O2.CHCl3.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1H;/q;;;+2/p-2/b2*10-9-;;.
What are the key properties of zinc;chloroform;bis((Z)-octadec-9-enoate)?
zinc;chloroform;bis((Z)-octadec-9-enoate) has a molecular weight of 747.69 g/mol, XLogP of 11.53, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;chloroform;bis((Z)-octadec-9-enoate) is sourced from PubChem (CID 174862063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).