1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one

C9H19NO4 — CID 88690557

IUPAC1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one
SMILESCC(=O)/C=N/O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C3H5NO2/c1-4-7-6(3)8-5-2;1-3(5)2-4-6/h6H,4-5H2,1-3H3;2,6H,1H3/b;4-2+
InChIKeyJRIUXXXOZKSWDK-QGLCECKVSA-N
MW205.25 g/mol
LogP1.44
Rot. Bonds5

About 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one

1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one (PubChem CID 88690557) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one.

Molecular Properties

Compound Name1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one
PubChem CID88690557
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one
SMILESCC(=O)/C=N/O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C3H5NO2/c1-4-7-6(3)8-5-2;1-3(5)2-4-6/h6H,4-5H2,1-3H3;2,6H,1H3/b;4-2+
InChIKeyJRIUXXXOZKSWDK-QGLCECKVSA-N
XLogP1.44
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,1-diethoxyethane
CID 87827362
1,1-diethoxyethane
CID 7765
1,1-diethoxyethane;ethenyl acetate
CID 88506327
1,1-diethoxyethane;sulfane
CID 87563963
1,1-diethoxyethane;stannane
CID 87529398
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
1,1-diethoxyethane;2-methylpropanedial
CID 88830026
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
1,1-diethoxyethane;2-hydroxyethyl 2-ethyl-3-oxobutanoate
CID 135314498
1-ethoxy-1-[1-(1-ethoxyethoxymethoxy)ethoxymethoxy]ethane
CID 161169297
1,1-diethoxyethane;N-methylmethanamine
CID 90073696

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one?
The IUPAC name of 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one (CID 88690557) is 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one.
What is the SMILES notation for 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one?
The canonical SMILES for 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one is CC(=O)/C=N/O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one?
The InChIKey is JRIUXXXOZKSWDK-QGLCECKVSA-N. The full InChI is InChI=1S/C6H14O2.C3H5NO2/c1-4-7-6(3)8-5-2;1-3(5)2-4-6/h6H,4-5H2,1-3H3;2,6H,1H3/b;4-2+.
What are the key properties of 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one?
1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one has a molecular weight of 205.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(1E)-1-hydroxyiminopropan-2-one is sourced from PubChem (CID 88690557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).