ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate

C26H40N2O7 — CID 87554128

IUPACethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C(=O)C(C)/C(=N\O)C1CCCCC1.CCOC(=O)c1onc(C2CCCCC2)c1C
InChIInChI=1S/C13H21NO4.C13H19NO3/c1-3-18-13(16)12(15)9(2)11(14-17)10-7-5-4-6-8-10;1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h9-10,17H,3-8H2,1-2H3;10H,3-8H2,1-2H3/b14-11+;
InChIKeyZJQYMIQRHMZKQR-JHGYPSGKSA-N
MW492.61 g/mol
LogP5.37
Rot. Bonds8

About ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate

ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate (PubChem CID 87554128) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
PubChem CID87554128
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Nameethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C(=O)C(C)/C(=N\O)C1CCCCC1.CCOC(=O)c1onc(C2CCCCC2)c1C
InChIInChI=1S/C13H21NO4.C13H19NO3/c1-3-18-13(16)12(15)9(2)11(14-17)10-7-5-4-6-8-10;1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h9-10,17H,3-8H2,1-2H3;10H,3-8H2,1-2H3/b14-11+;
InChIKeyZJQYMIQRHMZKQR-JHGYPSGKSA-N
XLogP5.37
TPSA128.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

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5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2-(3-propan-2-yl-1,2-oxazol-5-yl)-2,3-dihydropyran-6-one
CID 135997362
Diethyl 3-pent-4-enyl-1,2-oxazole-4,5-dicarboxylate
CID 146164025
Diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate
CID 146164029
Diethyl 3-cyclopentyl-1,2-oxazole-4,5-dicarboxylate
CID 146164123
Diethyl 3-(1-adamantyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164778
Ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate
CID 101416853
Ethyl 4,5,6,7-tetrahydro-7-oxo-2,1-benzisoxazole-3-carboxylate
CID 66714071
3-Cyclohexyl-4-methyl-isoxazole-5-carboxylic acid ethyl ester
CID 67529768
Ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate
CID 67530985
3-Ethyl-4-methyl-isoxazole-5-carboxylic acid ethyl ester
CID 67531479
Ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
CID 68734946

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate (CID 87554128) is ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate is CCOC(=O)C(=O)C(C)/C(=N\O)C1CCCCC1.CCOC(=O)c1onc(C2CCCCC2)c1C.
What is the InChIKey of ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is ZJQYMIQRHMZKQR-JHGYPSGKSA-N. The full InChI is InChI=1S/C13H21NO4.C13H19NO3/c1-3-18-13(16)12(15)9(2)11(14-17)10-7-5-4-6-8-10;1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h9-10,17H,3-8H2,1-2H3;10H,3-8H2,1-2H3/b14-11+;.
What are the key properties of ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 87554128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).