ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate

C12H22N2O4 — CID 11482313

IUPACethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)/N=N/C(C)(C)C(=O)OCC
InChIInChI=1S/C12H22N2O4/c1-7-17-9(15)11(3,4)13-14-12(5,6)10(16)18-8-2/h7-8H2,1-6H3/b14-13+
InChIKeyXNICETZFWREDRJ-BUHFOSPRSA-N
MW258.32 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate

ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate (PubChem CID 11482313) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate
PubChem CID11482313
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)/N=N/C(C)(C)C(=O)OCC
InChIInChI=1S/C12H22N2O4/c1-7-17-9(15)11(3,4)13-14-12(5,6)10(16)18-8-2/h7-8H2,1-6H3/b14-13+
InChIKeyXNICETZFWREDRJ-BUHFOSPRSA-N
XLogP2.12
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

CID 75763
CID 75763
CID 73887
CID 73887
CID 11977344
CID 11977344
CID 89831141
CID 89831141
CID 11264381
CID 11264381
CID 137283948
CID 137283948
CID 135541276
CID 135541276
CID 137143144
CID 137143144
CID 177404934
CID 177404934
CID 9942820
CID 9942820
CID 12384775
CID 12384775
CID 12384776
CID 12384776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate (CID 11482313) is ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)/N=N/C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate?
The InChIKey is XNICETZFWREDRJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7-17-9(15)11(3,4)13-14-12(5,6)10(16)18-8-2/h7-8H2,1-6H3/b14-13+.
What are the key properties of ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate?
ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate has a molecular weight of 258.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate is sourced from PubChem (CID 11482313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).