diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate

C15H23NO5 — CID 146163982

IUPACdiethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCCC1/C(=N/O)C2
InChIInChI=1S/C15H23NO5/c1-3-20-13(17)15(14(18)21-4-2)9-10-6-5-7-11(15)12(8-10)16-19/h10-11,19H,3-9H2,1-2H3/b16-12+
InChIKeyAWYAUTCTGURPJQ-FOWTUZBSSA-N
MW297.35 g/mol
LogP2.14
Rot. Bonds4

About diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate

diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate (PubChem CID 146163982) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate
PubChem CID146163982
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namediethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCCC1/C(=N/O)C2
InChIInChI=1S/C15H23NO5/c1-3-20-13(17)15(14(18)21-4-2)9-10-6-5-7-11(15)12(8-10)16-19/h10-11,19H,3-9H2,1-2H3/b16-12+
InChIKeyAWYAUTCTGURPJQ-FOWTUZBSSA-N
XLogP2.14
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
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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Frequently Asked Questions

What is the IUPAC name of diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate?
The IUPAC name of diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate (CID 146163982) is diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate.
What is the SMILES notation for diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate?
The canonical SMILES for diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CCCC1/C(=N/O)C2.
What is the InChIKey of diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate?
The InChIKey is AWYAUTCTGURPJQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H23NO5/c1-3-20-13(17)15(14(18)21-4-2)9-10-6-5-7-11(15)12(8-10)16-19/h10-11,19H,3-9H2,1-2H3/b16-12+.
What are the key properties of diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate?
diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (9E)-9-hydroxyiminobicyclo[3.2.2]nonane-6,6-dicarboxylate is sourced from PubChem (CID 146163982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).