2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc

C19H27O7Zn- — CID 88540745

IUPAC2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc
SMILESCC(C)(C)C(=O)O.CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.[Zn]
InChIInChI=1S/C14H17O5.C5H10O2.Zn/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4;1-5(2,3)4(6)7;/h6-8H,5H2,1-4H3;1-3H3,(H,6,7);/q-1;;
InChIKeyCSUDMXLLJREQRY-UHFFFAOYSA-N
MW432.81 g/mol
LogP4.09
Rot. Bonds3

About 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc

2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc (PubChem CID 88540745) has the molecular formula C19H27O7Zn- and a molecular weight of 432.81 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc
PubChem CID88540745
Molecular FormulaC19H27O7Zn-
Molecular Weight432.81 g/mol
Exact Mass431.11
IUPAC Name2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc
SMILESCC(C)(C)C(=O)O.CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.[Zn]
InChIInChI=1S/C14H17O5.C5H10O2.Zn/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4;1-5(2,3)4(6)7;/h6-8H,5H2,1-4H3;1-3H3,(H,6,7);/q-1;;
InChIKeyCSUDMXLLJREQRY-UHFFFAOYSA-N
XLogP4.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.81
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc?
The IUPAC name of 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc (CID 88540745) is 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc.
What is the SMILES notation for 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc?
The canonical SMILES for 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc is CC(C)(C)C(=O)O.CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.[Zn].
What is the InChIKey of 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc?
The InChIKey is CSUDMXLLJREQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O5.C5H10O2.Zn/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4;1-5(2,3)4(6)7;/h6-8H,5H2,1-4H3;1-3H3,(H,6,7);/q-1;;.
What are the key properties of 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc?
2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc has a molecular weight of 432.81 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;zinc is sourced from PubChem (CID 88540745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).