methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C13H19NO5 — CID 135403697

IUPACmethyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C13H19NO5/c1-5-19-14-7-8-9(15)6-13(2,3)10(11(8)16)12(17)18-4/h7,10,16H,5-6H2,1-4H3/b14-7+
InChIKeyYLMIYQGIRQFFTN-VGOFMYFVSA-N
MW269.30 g/mol
LogP1.61
Rot. Bonds4

About methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135403697) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID135403697
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C13H19NO5/c1-5-19-14-7-8-9(15)6-13(2,3)10(11(8)16)12(17)18-4/h7,10,16H,5-6H2,1-4H3/b14-7+
InChIKeyYLMIYQGIRQFFTN-VGOFMYFVSA-N
XLogP1.61
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 135403697) is methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YLMIYQGIRQFFTN-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H19NO5/c1-5-19-14-7-8-9(15)6-13(2,3)10(11(8)16)12(17)18-4/h7,10,16H,5-6H2,1-4H3/b14-7+.
What are the key properties of methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-ethoxyiminomethyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135403697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).