ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate

C12H19NO4 — CID 46201648

IUPACethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCCC/C1=N\O
InChIInChI=1S/C12H19NO4/c1-3-17-12(15)11(8(2)14)9-6-4-5-7-10(9)13-16/h9,11,16H,3-7H2,1-2H3/b13-10+
InChIKeyHBULWRBWTINNKH-JLHYYAGUSA-N
MW241.29 g/mol
LogP1.78
Rot. Bonds4

About ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate

ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate (PubChem CID 46201648) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate
PubChem CID46201648
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCCC/C1=N\O
InChIInChI=1S/C12H19NO4/c1-3-17-12(15)11(8(2)14)9-6-4-5-7-10(9)13-16/h9,11,16H,3-7H2,1-2H3/b13-10+
InChIKeyHBULWRBWTINNKH-JLHYYAGUSA-N
XLogP1.78
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate (CID 46201648) is ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1CCCC/C1=N\O.
What is the InChIKey of ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate?
The InChIKey is HBULWRBWTINNKH-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-12(15)11(8(2)14)9-6-4-5-7-10(9)13-16/h9,11,16H,3-7H2,1-2H3/b13-10+.
What are the key properties of ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate?
ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate has a molecular weight of 241.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate is sourced from PubChem (CID 46201648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).