methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate

C12H17NO4 — CID 135421510

IUPACmethyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESC/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C12H17NO4/c1-12(2)5-8(14)7(6-13-3)10(15)9(12)11(16)17-4/h6,9,15H,5H2,1-4H3/b13-6+
InChIKeyPUEKVSLQWPSPJY-AWNIVKPZSA-N
MW239.27 g/mol
LogP1.29
Rot. Bonds2

About methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate

methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135421510) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID135421510
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESC/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C12H17NO4/c1-12(2)5-8(14)7(6-13-3)10(15)9(12)11(16)17-4/h6,9,15H,5H2,1-4H3/b13-6+
InChIKeyPUEKVSLQWPSPJY-AWNIVKPZSA-N
XLogP1.29
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate (CID 135421510) is methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate is C/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is PUEKVSLQWPSPJY-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2)5-8(14)7(6-13-3)10(15)9(12)11(16)17-4/h6,9,15H,5H2,1-4H3/b13-6+.
What are the key properties of methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate?
methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6,6-dimethyl-3-(methyliminomethyl)-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135421510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).