(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium

C13H18N2O4 — CID 177407334

IUPAC(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium
SMILESCCOCC(C)(C(=O)c1ccccc1)/[N+]([O-])=N/OC
InChIInChI=1S/C13H18N2O4/c1-4-19-10-13(2,15(17)14-18-3)12(16)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3/b15-14-
InChIKeyLELOTBWSRNNQID-PFONDFGASA-N
MW266.30 g/mol
LogP2.19
Rot. Bonds7

About (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium

(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium (PubChem CID 177407334) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium
PubChem CID177407334
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium
SMILESCCOCC(C)(C(=O)c1ccccc1)/[N+]([O-])=N/OC
InChIInChI=1S/C13H18N2O4/c1-4-19-10-13(2,15(17)14-18-3)12(16)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3/b15-14-
InChIKeyLELOTBWSRNNQID-PFONDFGASA-N
XLogP2.19
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one
CID 86172274
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
ethoxyethane benzoate
CID 22178435
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
(2E)-3-ethoxy-2-hydroxyimino-1-phenylpropan-1-one
CID 24972949
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
3-ethoxy-2-methyl-2-phenylpropanoic acid
CID 174890846
4-methyl-4-nitro-5-oxo-5-phenylpentanal
CID 13130348
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate
CID 167629285
benzoic acid;chloroform;ethoxyethane;hydrochloride
CID 70571094

Frequently Asked Questions

What is the IUPAC name of (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium?
The IUPAC name of (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium (CID 177407334) is (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium.
What is the SMILES notation for (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium?
The canonical SMILES for (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium is CCOCC(C)(C(=O)c1ccccc1)/[N+]([O-])=N/OC.
What is the InChIKey of (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium?
The InChIKey is LELOTBWSRNNQID-PFONDFGASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-10-13(2,15(17)14-18-3)12(16)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3/b15-14-.
What are the key properties of (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium?
(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium has a molecular weight of 266.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium is sourced from PubChem (CID 177407334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).