zinc methyl benzoate

C16H14O4Zn — CID 15977761

IUPACzinc methyl benzoate
SMILESCOC(=O)c1c[c-]ccc1.COC(=O)c1c[c-]ccc1.[Zn+2]
InChIInChI=1S/2C8H7O2.Zn/c2*1-10-8(9)7-5-3-2-4-6-7;/h2*2-3,5-6H,1H3;/q2*-1;+2
InChIKeyWEQJGINLRDONRY-UHFFFAOYSA-N
MW335.67 g/mol
LogP2.54
Rot. Bonds2

About zinc methyl benzoate

zinc methyl benzoate (PubChem CID 15977761) has the molecular formula C16H14O4Zn and a molecular weight of 335.67 g/mol. Its IUPAC name is zinc methyl benzoate.

Molecular Properties

Compound Namezinc methyl benzoate
PubChem CID15977761
Molecular FormulaC16H14O4Zn
Molecular Weight335.67 g/mol
Exact Mass334.02
IUPAC Namezinc methyl benzoate
SMILESCOC(=O)c1c[c-]ccc1.COC(=O)c1c[c-]ccc1.[Zn+2]
InChIInChI=1S/2C8H7O2.Zn/c2*1-10-8(9)7-5-3-2-4-6-7;/h2*2-3,5-6H,1H3;/q2*-1;+2
InChIKeyWEQJGINLRDONRY-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 52.54
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'}

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Related Compounds

methyl benzoate;yttrium
CID 58542569
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
ethane;methoxymethane;methyl benzoate
CID 90999424
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-acetylbenzoate
CID 15094405
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethylazanide;methyl benzoate;yttrium
CID 59047039
methyl benzoate azide
CID 161139797
methyl 3-methanidylbenzoate;zinc
CID 175852930
sodium;dimethyl benzene-5-ide-1,2-dicarboxylate;hydroxide
CID 140651607

Frequently Asked Questions

What is the IUPAC name of zinc methyl benzoate?
The IUPAC name of zinc methyl benzoate (CID 15977761) is zinc methyl benzoate.
What is the SMILES notation for zinc methyl benzoate?
The canonical SMILES for zinc methyl benzoate is COC(=O)c1c[c-]ccc1.COC(=O)c1c[c-]ccc1.[Zn+2].
What is the InChIKey of zinc methyl benzoate?
The InChIKey is WEQJGINLRDONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7O2.Zn/c2*1-10-8(9)7-5-3-2-4-6-7;/h2*2-3,5-6H,1H3;/q2*-1;+2.
What are the key properties of zinc methyl benzoate?
zinc methyl benzoate has a molecular weight of 335.67 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl benzoate is sourced from PubChem (CID 15977761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).