mercury(2+);bis(octadec-9-enoate)

C36H66HgO4 — CID 14495

IUPACmercury(2+);bis(octadec-9-enoate)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Hg+2]
InChIInChI=1S/2C18H34O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyPCWIWQHAGMGLFA-UHFFFAOYSA-L
MW763.51 g/mol
LogP9.55
Rot. Bonds30

About mercury(2+);bis(octadec-9-enoate)

mercury(2+);bis(octadec-9-enoate) (PubChem CID 14495) has the molecular formula C36H66HgO4 and a molecular weight of 763.51 g/mol. Its IUPAC name is mercury(2+);bis(octadec-9-enoate).

Molecular Properties

Compound Namemercury(2+);bis(octadec-9-enoate)
PubChem CID14495
Molecular FormulaC36H66HgO4
Molecular Weight763.51 g/mol
Exact Mass764.47
IUPAC Namemercury(2+);bis(octadec-9-enoate)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Hg+2]
InChIInChI=1S/2C18H34O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyPCWIWQHAGMGLFA-UHFFFAOYSA-L
XLogP9.55
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.51
LogP ≤ 59.55
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': '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
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654
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 mercury(2+);bis(octadec-9-enoate)?
The IUPAC name of mercury(2+);bis(octadec-9-enoate) (CID 14495) is mercury(2+);bis(octadec-9-enoate).
What is the SMILES notation for mercury(2+);bis(octadec-9-enoate)?
The canonical SMILES for mercury(2+);bis(octadec-9-enoate) is CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Hg+2].
What is the InChIKey of mercury(2+);bis(octadec-9-enoate)?
The InChIKey is PCWIWQHAGMGLFA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H34O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2.
What are the key properties of mercury(2+);bis(octadec-9-enoate)?
mercury(2+);bis(octadec-9-enoate) has a molecular weight of 763.51 g/mol, XLogP of 9.55, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for mercury(2+);bis(octadec-9-enoate) is sourced from PubChem (CID 14495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).