zinc bis(ethyl 2-methylidenehexanoate)

C18H30O4Zn — CID 86231831

IUPACzinc bis(ethyl 2-methylidenehexanoate)
SMILESC=C(CCC[CH2-])C(=O)OCC.C=C(CCC[CH2-])C(=O)OCC.[Zn+2]
InChIInChI=1S/2C9H15O2.Zn/c2*1-4-6-7-8(3)9(10)11-5-2;/h2*1,3-7H2,2H3;/q2*-1;+2
InChIKeyZLBDAQLXTCODLI-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.22
Rot. Bonds10

About zinc bis(ethyl 2-methylidenehexanoate)

zinc bis(ethyl 2-methylidenehexanoate) (PubChem CID 86231831) has the molecular formula C18H30O4Zn and a molecular weight of 375.82 g/mol. Its IUPAC name is zinc bis(ethyl 2-methylidenehexanoate).

Molecular Properties

Compound Namezinc bis(ethyl 2-methylidenehexanoate)
PubChem CID86231831
Molecular FormulaC18H30O4Zn
Molecular Weight375.82 g/mol
Exact Mass374.14
IUPAC Namezinc bis(ethyl 2-methylidenehexanoate)
SMILESC=C(CCC[CH2-])C(=O)OCC.C=C(CCC[CH2-])C(=O)OCC.[Zn+2]
InChIInChI=1S/2C9H15O2.Zn/c2*1-4-6-7-8(3)9(10)11-5-2;/h2*1,3-7H2,2H3;/q2*-1;+2
InChIKeyZLBDAQLXTCODLI-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis(ethyl 2-methylidenehexanoate)?
The IUPAC name of zinc bis(ethyl 2-methylidenehexanoate) (CID 86231831) is zinc bis(ethyl 2-methylidenehexanoate).
What is the SMILES notation for zinc bis(ethyl 2-methylidenehexanoate)?
The canonical SMILES for zinc bis(ethyl 2-methylidenehexanoate) is C=C(CCC[CH2-])C(=O)OCC.C=C(CCC[CH2-])C(=O)OCC.[Zn+2].
What is the InChIKey of zinc bis(ethyl 2-methylidenehexanoate)?
The InChIKey is ZLBDAQLXTCODLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15O2.Zn/c2*1-4-6-7-8(3)9(10)11-5-2;/h2*1,3-7H2,2H3;/q2*-1;+2.
What are the key properties of zinc bis(ethyl 2-methylidenehexanoate)?
zinc bis(ethyl 2-methylidenehexanoate) has a molecular weight of 375.82 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(ethyl 2-methylidenehexanoate) is sourced from PubChem (CID 86231831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).