ethane;ethyl (2Z)-2-ethoxyiminopropanoate

C9H19NO3 — CID 172953210

IUPACethane;ethyl (2Z)-2-ethoxyiminopropanoate
SMILESCC.CCO/N=C(/C)C(=O)OCC
InChIInChI=1S/C7H13NO3.C2H6/c1-4-10-7(9)6(3)8-11-5-2;1-2/h4-5H2,1-3H3;1-2H3/b8-6-;
InChIKeyMSPIWNKUUGZQQD-PHZXCRFESA-N
MW189.25 g/mol
LogP1.99
Rot. Bonds4

About ethane;ethyl (2Z)-2-ethoxyiminopropanoate

ethane;ethyl (2Z)-2-ethoxyiminopropanoate (PubChem CID 172953210) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is ethane;ethyl (2Z)-2-ethoxyiminopropanoate.

Molecular Properties

Compound Nameethane;ethyl (2Z)-2-ethoxyiminopropanoate
PubChem CID172953210
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nameethane;ethyl (2Z)-2-ethoxyiminopropanoate
SMILESCC.CCO/N=C(/C)C(=O)OCC
InChIInChI=1S/C7H13NO3.C2H6/c1-4-10-7(9)6(3)8-11-5-2;1-2/h4-5H2,1-3H3;1-2H3/b8-6-;
InChIKeyMSPIWNKUUGZQQD-PHZXCRFESA-N
XLogP1.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-hydroxyiminopropionate
CID 9614318
2-Oxobutyric acid, ethyl ester oxime
CID 6412494
ethyl (2E)-2-hydroxyiminobutanoate
CID 6797161
Ethyl-2-hydroxyiminopropionate
CID 6399798
ethyl (2Z)-2-hydroxyiminopropanoate
CID 6405273
Acetoneoxime acetate
CID 129689585
Acetoxime isobutyrate
CID 129695371
Propanoic acid, 2-(methoxyimino)-, methyl ester
CID 9602966
ethyl (2E)-2-(hydroxyimino)butanoate
CID 6399023
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
Acetoxime butyrate
CID 129695256
Acetoacetic ester,O-ethyloxime
CID 9601420

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (2Z)-2-ethoxyiminopropanoate?
The IUPAC name of ethane;ethyl (2Z)-2-ethoxyiminopropanoate (CID 172953210) is ethane;ethyl (2Z)-2-ethoxyiminopropanoate.
What is the SMILES notation for ethane;ethyl (2Z)-2-ethoxyiminopropanoate?
The canonical SMILES for ethane;ethyl (2Z)-2-ethoxyiminopropanoate is CC.CCO/N=C(/C)C(=O)OCC.
What is the InChIKey of ethane;ethyl (2Z)-2-ethoxyiminopropanoate?
The InChIKey is MSPIWNKUUGZQQD-PHZXCRFESA-N. The full InChI is InChI=1S/C7H13NO3.C2H6/c1-4-10-7(9)6(3)8-11-5-2;1-2/h4-5H2,1-3H3;1-2H3/b8-6-;.
What are the key properties of ethane;ethyl (2Z)-2-ethoxyiminopropanoate?
ethane;ethyl (2Z)-2-ethoxyiminopropanoate has a molecular weight of 189.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (2Z)-2-ethoxyiminopropanoate is sourced from PubChem (CID 172953210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).