2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc

C19H26O7Zn-2 — CID 140633247

IUPAC2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc
SMILESCC(C)(C)[C-]=O.CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.O=[Zn]
InChIInChI=1S/C14H17O5.C5H9O.O.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;;/h6-8H,5H2,1-4H3;1-3H3;;/q2*-1;;
InChIKeyFPENRZKQBGIGBC-UHFFFAOYSA-N
MW431.80 g/mol
LogP4.00
Rot. Bonds3

About 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc

2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc (PubChem CID 140633247) has the molecular formula C19H26O7Zn-2 and a molecular weight of 431.80 g/mol. Its IUPAC name is 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc.

Molecular Properties

Compound Name2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc
PubChem CID140633247
Molecular FormulaC19H26O7Zn-2
Molecular Weight431.80 g/mol
Exact Mass430.10
IUPAC Name2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc
SMILESCC(C)(C)[C-]=O.CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.O=[Zn]
InChIInChI=1S/C14H17O5.C5H9O.O.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;;/h6-8H,5H2,1-4H3;1-3H3;;/q2*-1;;
InChIKeyFPENRZKQBGIGBC-UHFFFAOYSA-N
XLogP4.00
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc?
The IUPAC name of 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc (CID 140633247) is 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc.
What is the SMILES notation for 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc?
The canonical SMILES for 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc is CC(C)(C)[C-]=O.CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.O=[Zn].
What is the InChIKey of 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc?
The InChIKey is FPENRZKQBGIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O5.C5H9O.O.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;;/h6-8H,5H2,1-4H3;1-3H3;;/q2*-1;;.
What are the key properties of 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc?
2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc has a molecular weight of 431.80 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropan-1-one;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;oxozinc is sourced from PubChem (CID 140633247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).