ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride

C10H20ClNO5 — CID 160619856

IUPACethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
SMILESCCC(=O)O.Cl.[H]/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C7H13NO3.C3H6O2.ClH/c1-3-10-6(8)5-7(9)11-4-2;1-2-3(4)5;/h8H,3-5H2,1-2H3;2H2,1H3,(H,4,5);1H/b8-6-;;
InChIKeyFIXBEQXYFWENGE-OTDBEEGXSA-N
MW269.72 g/mol
LogP1.86
Rot. Bonds5

About ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride

ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride (PubChem CID 160619856) has the molecular formula C10H20ClNO5 and a molecular weight of 269.72 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
PubChem CID160619856
Molecular FormulaC10H20ClNO5
Molecular Weight269.72 g/mol
Exact Mass269.10
IUPAC Nameethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
SMILESCCC(=O)O.Cl.[H]/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C7H13NO3.C3H6O2.ClH/c1-3-10-6(8)5-7(9)11-4-2;1-2-3(4)5;/h8H,3-5H2,1-2H3;2H2,1H3,(H,4,5);1H/b8-6-;;
InChIKeyFIXBEQXYFWENGE-OTDBEEGXSA-N
XLogP1.86
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.72
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87182205

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride?
The IUPAC name of ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride (CID 160619856) is ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride.
What is the SMILES notation for ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride?
The canonical SMILES for ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride is CCC(=O)O.Cl.[H]/N=C(/CC(=O)OCC)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride?
The InChIKey is FIXBEQXYFWENGE-OTDBEEGXSA-N. The full InChI is InChI=1S/C7H13NO3.C3H6O2.ClH/c1-3-10-6(8)5-7(9)11-4-2;1-2-3(4)5;/h8H,3-5H2,1-2H3;2H2,1H3,(H,4,5);1H/b8-6-;;.
What are the key properties of ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride?
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride has a molecular weight of 269.72 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride is sourced from PubChem (CID 160619856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).