2,2-dimethylpropanoic acid;ethyl benzoate;zinc

C14H19O4Zn- — CID 88541031

IUPAC2,2-dimethylpropanoic acid;ethyl benzoate;zinc
SMILESCC(C)(C)C(=O)O.CCOC(=O)c1cc[c-]cc1.[Zn]
InChIInChI=1S/C9H9O2.C5H10O2.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;1-5(2,3)4(6)7;/h4-7H,2H2,1H3;1-3H3,(H,6,7);/q-1;;
InChIKeyQTNXFZNHMBTBFM-UHFFFAOYSA-N
MW316.69 g/mol
LogP2.78
Rot. Bonds2

About 2,2-dimethylpropanoic acid;ethyl benzoate;zinc

2,2-dimethylpropanoic acid;ethyl benzoate;zinc (PubChem CID 88541031) has the molecular formula C14H19O4Zn- and a molecular weight of 316.69 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;ethyl benzoate;zinc.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;ethyl benzoate;zinc
PubChem CID88541031
Molecular FormulaC14H19O4Zn-
Molecular Weight316.69 g/mol
Exact Mass315.06
IUPAC Name2,2-dimethylpropanoic acid;ethyl benzoate;zinc
SMILESCC(C)(C)C(=O)O.CCOC(=O)c1cc[c-]cc1.[Zn]
InChIInChI=1S/C9H9O2.C5H10O2.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;1-5(2,3)4(6)7;/h4-7H,2H2,1H3;1-3H3,(H,6,7);/q-1;;
InChIKeyQTNXFZNHMBTBFM-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.69
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;ethyl benzoate;zinc?
The IUPAC name of 2,2-dimethylpropanoic acid;ethyl benzoate;zinc (CID 88541031) is 2,2-dimethylpropanoic acid;ethyl benzoate;zinc.
What is the SMILES notation for 2,2-dimethylpropanoic acid;ethyl benzoate;zinc?
The canonical SMILES for 2,2-dimethylpropanoic acid;ethyl benzoate;zinc is CC(C)(C)C(=O)O.CCOC(=O)c1cc[c-]cc1.[Zn].
What is the InChIKey of 2,2-dimethylpropanoic acid;ethyl benzoate;zinc?
The InChIKey is QTNXFZNHMBTBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O2.C5H10O2.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;1-5(2,3)4(6)7;/h4-7H,2H2,1H3;1-3H3,(H,6,7);/q-1;;.
What are the key properties of 2,2-dimethylpropanoic acid;ethyl benzoate;zinc?
2,2-dimethylpropanoic acid;ethyl benzoate;zinc has a molecular weight of 316.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;ethyl benzoate;zinc is sourced from PubChem (CID 88541031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).