dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate

C11H17NO5 — CID 12969473

IUPACdimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCC/C1=N\O
InChIInChI=1S/C11H17NO5/c1-16-10(13)9(11(14)17-2)7-5-3-4-6-8(7)12-15/h7,9,15H,3-6H2,1-2H3/b12-8+
InChIKeyCSCLNYMZGGMAKC-XYOKQWHBSA-N
MW243.26 g/mol
LogP0.97
Rot. Bonds3

About dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate

dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate (PubChem CID 12969473) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate
PubChem CID12969473
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namedimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCC/C1=N\O
InChIInChI=1S/C11H17NO5/c1-16-10(13)9(11(14)17-2)7-5-3-4-6-8(7)12-15/h7,9,15H,3-6H2,1-2H3/b12-8+
InChIKeyCSCLNYMZGGMAKC-XYOKQWHBSA-N
XLogP0.97
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.97
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 dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate (CID 12969473) is dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate is COC(=O)C(C(=O)OC)C1CCCC/C1=N\O.
What is the InChIKey of dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate?
The InChIKey is CSCLNYMZGGMAKC-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H17NO5/c1-16-10(13)9(11(14)17-2)7-5-3-4-6-8(7)12-15/h7,9,15H,3-6H2,1-2H3/b12-8+.
What are the key properties of dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate?
dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate has a molecular weight of 243.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate is sourced from PubChem (CID 12969473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).