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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 132535199
CID 132535199
CID 135076324
CID 135076324
CID 86709846
CID 86709846
CID 88541031
CID 88541031
CID 140633238
CID 140633238
CID 140633247
CID 140633247
CID 143456648
CID 143456648
CID 149824199
CID 149824199
CID 151423795
CID 151423795
CID 151992723
CID 151992723
CID 173919667
CID 173919667
CID 174740333
CID 174740333

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).