ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate

C13H21NO4 — CID 54323097

IUPACethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1(C)CCCCC1)C(C)=O
InChIInChI=1S/C13H21NO4/c1-4-17-12(16)11(10(2)15)14-18-13(3)8-6-5-7-9-13/h4-9H2,1-3H3
InChIKeySTAFAXHFXIWDJG-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate

ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate (PubChem CID 54323097) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate
PubChem CID54323097
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1(C)CCCCC1)C(C)=O
InChIInChI=1S/C13H21NO4/c1-4-17-12(16)11(10(2)15)14-18-13(3)8-6-5-7-9-13/h4-9H2,1-3H3
InChIKeySTAFAXHFXIWDJG-UHFFFAOYSA-N
XLogP2.23
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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-(1-methylcyclohexyl)oxyimino-3-oxobutanoate?
The IUPAC name of ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate (CID 54323097) is ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate is CCOC(=O)C(=NOC1(C)CCCCC1)C(C)=O.
What is the InChIKey of ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate?
The InChIKey is STAFAXHFXIWDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-17-12(16)11(10(2)15)14-18-13(3)8-6-5-7-9-13/h4-9H2,1-3H3.
What are the key properties of ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate?
ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate has a molecular weight of 255.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate is sourced from PubChem (CID 54323097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).