ethyl 4-ethoxy-4-iminobutanoate;hydrochloride

C8H16ClNO3 — CID 86250601

IUPACethyl 4-ethoxy-4-iminobutanoate;hydrochloride
SMILESCl.[H]/N=C(/CCC(=O)OCC)OCC
InChIInChI=1S/C8H15NO3.ClH/c1-3-11-7(9)5-6-8(10)12-4-2;/h9H,3-6H2,1-2H3;1H/b9-7-;
InChIKeySMJVDDDKGNFQAU-VILQZVERSA-N
MW209.67 g/mol
LogP1.77
Rot. Bonds5

About ethyl 4-ethoxy-4-iminobutanoate;hydrochloride

ethyl 4-ethoxy-4-iminobutanoate;hydrochloride (PubChem CID 86250601) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is ethyl 4-ethoxy-4-iminobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-ethoxy-4-iminobutanoate;hydrochloride
PubChem CID86250601
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Nameethyl 4-ethoxy-4-iminobutanoate;hydrochloride
SMILESCl.[H]/N=C(/CCC(=O)OCC)OCC
InChIInChI=1S/C8H15NO3.ClH/c1-3-11-7(9)5-6-8(10)12-4-2;/h9H,3-6H2,1-2H3;1H/b9-7-;
InChIKeySMJVDDDKGNFQAU-VILQZVERSA-N
XLogP1.77
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-4-iminobutanoate;hydrochloride?
The IUPAC name of ethyl 4-ethoxy-4-iminobutanoate;hydrochloride (CID 86250601) is ethyl 4-ethoxy-4-iminobutanoate;hydrochloride.
What is the SMILES notation for ethyl 4-ethoxy-4-iminobutanoate;hydrochloride?
The canonical SMILES for ethyl 4-ethoxy-4-iminobutanoate;hydrochloride is Cl.[H]/N=C(/CCC(=O)OCC)OCC.
What is the InChIKey of ethyl 4-ethoxy-4-iminobutanoate;hydrochloride?
The InChIKey is SMJVDDDKGNFQAU-VILQZVERSA-N. The full InChI is InChI=1S/C8H15NO3.ClH/c1-3-11-7(9)5-6-8(10)12-4-2;/h9H,3-6H2,1-2H3;1H/b9-7-;.
What are the key properties of ethyl 4-ethoxy-4-iminobutanoate;hydrochloride?
ethyl 4-ethoxy-4-iminobutanoate;hydrochloride has a molecular weight of 209.67 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-4-iminobutanoate;hydrochloride is sourced from PubChem (CID 86250601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).