diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate

C14H23NO5 — CID 146163706

IUPACdiethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CCCC/C1=N\O
InChIInChI=1S/C14H23NO5/c1-4-19-12(16)14(3,13(17)20-5-2)10-8-6-7-9-11(10)15-18/h10,18H,4-9H2,1-3H3/b15-11+
InChIKeyKPTNCAYDAUHWOV-RVDMUPIBSA-N
MW285.34 g/mol
LogP2.14
Rot. Bonds5

About diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate

diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate (PubChem CID 146163706) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate
PubChem CID146163706
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namediethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CCCC/C1=N\O
InChIInChI=1S/C14H23NO5/c1-4-19-12(16)14(3,13(17)20-5-2)10-8-6-7-9-11(10)15-18/h10,18H,4-9H2,1-3H3/b15-11+
InChIKeyKPTNCAYDAUHWOV-RVDMUPIBSA-N
XLogP2.14
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

Diethyl 4-(hydroxyimino)cyclohexane-1,1-dicarboxylate
CID 2802957
Diethyl (2-(hydroxyimino)cyclooctyl)malonate
CID 9602637
dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate
CID 12969473
ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate
CID 46201648
Dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate
CID 134972759
ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate
CID 134974398
diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate
CID 146163281
diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 146163571
diethyl (4E)-4-hydroxyiminobicyclo[3.2.1]octane-6,6-dicarboxylate
CID 146163704
diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate
CID 146163911
diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate
CID 146163912
diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate
CID 146163982

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate (CID 146163706) is diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)C1CCCC/C1=N\O.
What is the InChIKey of diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate?
The InChIKey is KPTNCAYDAUHWOV-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H23NO5/c1-4-19-12(16)14(3,13(17)20-5-2)10-8-6-7-9-11(10)15-18/h10,18H,4-9H2,1-3H3/b15-11+.
What are the key properties of diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate?
diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate has a molecular weight of 285.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate is sourced from PubChem (CID 146163706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).