ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate

C13H21NO4 — CID 86648130

IUPACethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=NO)C1CCCCC1
InChIInChI=1S/C13H21NO4/c1-3-18-13(16)12(15)9(2)11(14-17)10-7-5-4-6-8-10/h9-10,17H,3-8H2,1-2H3
InChIKeyXKTKAWPVIJMIFM-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.17
Rot. Bonds5

About ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate

ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate (PubChem CID 86648130) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate
PubChem CID86648130
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=NO)C1CCCCC1
InChIInChI=1S/C13H21NO4/c1-3-18-13(16)12(15)9(2)11(14-17)10-7-5-4-6-8-10/h9-10,17H,3-8H2,1-2H3
InChIKeyXKTKAWPVIJMIFM-UHFFFAOYSA-N
XLogP2.17
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate?
The IUPAC name of ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate (CID 86648130) is ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate.
What is the SMILES notation for ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate?
The canonical SMILES for ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate is CCOC(=O)C(=O)C(C)C(=NO)C1CCCCC1.
What is the InChIKey of ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate?
The InChIKey is XKTKAWPVIJMIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-18-13(16)12(15)9(2)11(14-17)10-7-5-4-6-8-10/h9-10,17H,3-8H2,1-2H3.
What are the key properties of ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate?
ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate has a molecular weight of 255.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate is sourced from PubChem (CID 86648130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).