diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate

C15H25NO5 — CID 146163912

IUPACdiethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1(/C=N/O)CCCCC1
InChIInChI=1S/C15H25NO5/c1-4-20-12(17)14(3,13(18)21-5-2)15(11-16-19)9-7-6-8-10-15/h11,19H,4-10H2,1-3H3/b16-11+
InChIKeyVHXFVRYLRIJEFT-LFIBNONCSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds6

About diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate

diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate (PubChem CID 146163912) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate
PubChem CID146163912
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namediethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1(/C=N/O)CCCCC1
InChIInChI=1S/C15H25NO5/c1-4-20-12(17)14(3,13(18)21-5-2)15(11-16-19)9-7-6-8-10-15/h11,19H,4-10H2,1-3H3/b16-11+
InChIKeyVHXFVRYLRIJEFT-LFIBNONCSA-N
XLogP2.53
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
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'}

Analyze diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate (CID 146163912) is diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)C1(/C=N/O)CCCCC1.
What is the InChIKey of diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate?
The InChIKey is VHXFVRYLRIJEFT-LFIBNONCSA-N. The full InChI is InChI=1S/C15H25NO5/c1-4-20-12(17)14(3,13(18)21-5-2)15(11-16-19)9-7-6-8-10-15/h11,19H,4-10H2,1-3H3/b16-11+.
What are the key properties of diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate?
diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate has a molecular weight of 299.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[(E)-hydroxyiminomethyl]cyclohexyl]-2-methylpropanedioate is sourced from PubChem (CID 146163912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).