ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate

C13H22N2O3 — CID 136635269

IUPACethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-18-11(17)9(15-14)10(16)13(5,6)8-12(2,3)4/h7-8H2,1-6H3
InChIKeyXUDDOSGVFOSHDN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.25
Rot. Bonds5

About ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate

ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate (PubChem CID 136635269) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate
PubChem CID136635269
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-18-11(17)9(15-14)10(16)13(5,6)8-12(2,3)4/h7-8H2,1-6H3
InChIKeyXUDDOSGVFOSHDN-UHFFFAOYSA-N
XLogP2.25
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate
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1-O-deca-3,4-dienyl 3-O-ethyl 2-diazopropanedioate
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ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 2-diazo-3,5-dioxo-7-trimethylsilylhept-6-ynoate
CID 164665475
ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
CID 102210383
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate?
The IUPAC name of ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate (CID 136635269) is ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate?
The canonical SMILES for ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate is CCOC(=O)C(=[N+]=[N-])C(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate?
The InChIKey is XUDDOSGVFOSHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7-18-11(17)9(15-14)10(16)13(5,6)8-12(2,3)4/h7-8H2,1-6H3.
What are the key properties of ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate?
ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate has a molecular weight of 254.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate is sourced from PubChem (CID 136635269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).