(4-methylphenyl) acetate;zinc

C9H10O2Zn — CID 159589232

IUPAC(4-methylphenyl) acetate;zinc
SMILESCC(=O)Oc1ccc(C)cc1.[Zn]
InChIInChI=1S/C9H10O2.Zn/c1-7-3-5-9(6-4-7)11-8(2)10;/h3-6H,1-2H3;
InChIKeyMKAGSJPCBVEURQ-UHFFFAOYSA-N
MW215.57 g/mol
LogP1.92
Rot. Bonds1

About (4-methylphenyl) acetate;zinc

(4-methylphenyl) acetate;zinc (PubChem CID 159589232) has the molecular formula C9H10O2Zn and a molecular weight of 215.57 g/mol. Its IUPAC name is (4-methylphenyl) acetate;zinc.

Molecular Properties

Compound Name(4-methylphenyl) acetate;zinc
PubChem CID159589232
Molecular FormulaC9H10O2Zn
Molecular Weight215.57 g/mol
Exact Mass214.00
IUPAC Name(4-methylphenyl) acetate;zinc
SMILESCC(=O)Oc1ccc(C)cc1.[Zn]
InChIInChI=1S/C9H10O2.Zn/c1-7-3-5-9(6-4-7)11-8(2)10;/h3-6H,1-2H3;
InChIKeyMKAGSJPCBVEURQ-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.57
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Anethole
CID 637563
Coumarin
CID 323
Estragole
CID 8815
Octinoxate
CID 5355130
Phenyl acetate
CID 31229
Cyclofenil
CID 2898
Yangonin
CID 5281575
6-Methylcoumarin
CID 7092
4-Methoxycinnamic Acid
CID 699414
4-Methylphenyl acetate
CID 8797
Carvacryl acetate
CID 80792
4-Methylanisole
CID 7731

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) acetate;zinc?
The IUPAC name of (4-methylphenyl) acetate;zinc (CID 159589232) is (4-methylphenyl) acetate;zinc.
What is the SMILES notation for (4-methylphenyl) acetate;zinc?
The canonical SMILES for (4-methylphenyl) acetate;zinc is CC(=O)Oc1ccc(C)cc1.[Zn].
What is the InChIKey of (4-methylphenyl) acetate;zinc?
The InChIKey is MKAGSJPCBVEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.Zn/c1-7-3-5-9(6-4-7)11-8(2)10;/h3-6H,1-2H3;.
What are the key properties of (4-methylphenyl) acetate;zinc?
(4-methylphenyl) acetate;zinc has a molecular weight of 215.57 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) acetate;zinc is sourced from PubChem (CID 159589232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).