methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C13H19NO4 — CID 135403702

IUPACmethyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESC/N=C(\C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C13H19NO4/c1-7(14-4)9-8(15)6-13(2,3)10(11(9)16)12(17)18-5/h10,16H,6H2,1-5H3/b14-7+
InChIKeyGVNASBQJACEVCV-VGOFMYFVSA-N
MW253.30 g/mol
LogP1.68
Rot. Bonds2

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

methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135403702) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID135403702
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESC/N=C(\C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C13H19NO4/c1-7(14-4)9-8(15)6-13(2,3)10(11(9)16)12(17)18-5/h10,16H,6H2,1-5H3/b14-7+
InChIKeyGVNASBQJACEVCV-VGOFMYFVSA-N
XLogP1.68
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.68
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 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 135403702) is methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is C/N=C(\C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is GVNASBQJACEVCV-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7(14-4)9-8(15)6-13(2,3)10(11(9)16)12(17)18-5/h10,16H,6H2,1-5H3/b14-7+.
What are the key properties of methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(C,N-dimethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135403702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).