ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate

C12H18ClNO4 — CID 54202379

IUPACethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1CCC(Cl)CC1)C(C)=O
InChIInChI=1S/C12H18ClNO4/c1-3-17-12(16)11(8(2)15)14-18-10-6-4-9(13)5-7-10/h9-10H,3-7H2,1-2H3
InChIKeyPQDVXNBYBHLNKM-UHFFFAOYSA-N
MW275.73 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate

ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate (PubChem CID 54202379) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
PubChem CID54202379
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1CCC(Cl)CC1)C(C)=O
InChIInChI=1S/C12H18ClNO4/c1-3-17-12(16)11(8(2)15)14-18-10-6-4-9(13)5-7-10/h9-10H,3-7H2,1-2H3
InChIKeyPQDVXNBYBHLNKM-UHFFFAOYSA-N
XLogP2.06
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
CID 54355551
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 157353016
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
CID 86742862
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 154041574
ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 57251296
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
diethyl 2-methyliminopropanedioate
CID 86205419
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145
ethyl (2E)-4-bromo-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 21248970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate (CID 54202379) is ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate is CCOC(=O)C(=NOC1CCC(Cl)CC1)C(C)=O.
What is the InChIKey of ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate?
The InChIKey is PQDVXNBYBHLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4/c1-3-17-12(16)11(8(2)15)14-18-10-6-4-9(13)5-7-10/h9-10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate?
ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate has a molecular weight of 275.73 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate is sourced from PubChem (CID 54202379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).