methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

C13H19NO4 — CID 2834712

IUPACmethyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C/N(C)C)C(=O)CC1(C)C
InChIInChI=1S/C13H19NO4/c1-13(2)6-9(15)8(7-14(3)4)11(16)10(13)12(17)18-5/h7,10H,6H2,1-5H3/b8-7+
InChIKeyUWIXMVKVNGGLMI-BQYQJAHWSA-N
MW253.30 g/mol
LogP0.79
Rot. Bonds2

About methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 2834712) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID2834712
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C/N(C)C)C(=O)CC1(C)C
InChIInChI=1S/C13H19NO4/c1-13(2)6-9(15)8(7-14(3)4)11(16)10(13)12(17)18-5/h7,10H,6H2,1-5H3/b8-7+
InChIKeyUWIXMVKVNGGLMI-BQYQJAHWSA-N
XLogP0.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 2834712) is methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is COC(=O)C1C(=O)/C(=C/N(C)C)C(=O)CC1(C)C.
What is the InChIKey of methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is UWIXMVKVNGGLMI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2)6-9(15)8(7-14(3)4)11(16)10(13)12(17)18-5/h7,10H,6H2,1-5H3/b8-7+.
What are the key properties of methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 2834712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).