ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate

C13H23NO3 — CID 134974398

IUPACethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(C)(C)C)C/C1=N\O
InChIInChI=1S/C13H23NO3/c1-5-17-12(15)10-7-6-9(13(2,3)4)8-11(10)14-16/h9-10,16H,5-8H2,1-4H3/b14-11+
InChIKeyHPCHBCTXOFFKSR-SDNWHVSQSA-N
MW241.33 g/mol
LogP2.84
Rot. Bonds2

About ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate

ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate (PubChem CID 134974398) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate
PubChem CID134974398
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(C)(C)C)C/C1=N\O
InChIInChI=1S/C13H23NO3/c1-5-17-12(15)10-7-6-9(13(2,3)4)8-11(10)14-16/h9-10,16H,5-8H2,1-4H3/b14-11+
InChIKeyHPCHBCTXOFFKSR-SDNWHVSQSA-N
XLogP2.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate?
The IUPAC name of ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate (CID 134974398) is ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(C)(C)C)C/C1=N\O.
What is the InChIKey of ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate?
The InChIKey is HPCHBCTXOFFKSR-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-17-12(15)10-7-6-9(13(2,3)4)8-11(10)14-16/h9-10,16H,5-8H2,1-4H3/b14-11+.
What are the key properties of ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate?
ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate is sourced from PubChem (CID 134974398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).