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

C13H19NO4 — CID 3561151

IUPACmethyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(=CN(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
InChIKeyUWIXMVKVNGGLMI-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.79
Rot. Bonds2

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

methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 3561151) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID3561151
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(=CN(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
InChIKeyUWIXMVKVNGGLMI-UHFFFAOYSA-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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Related Compounds

methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 2834712
methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 66489405
sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate
CID 173408715
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate
CID 920192
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 98133884
methyl 2-hydroxy-3-[[4-[(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135406228
methyl (1S)-3-(ethoxyiminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136766724
methyl 3-ethanimidoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135441070
methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
CID 40535001
methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate
CID 119053628
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 3561151) is methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is COC(=O)C1C(=O)C(=CN(C)C)C(=O)CC1(C)C.
What is the InChIKey of methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is UWIXMVKVNGGLMI-UHFFFAOYSA-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.
What are the key properties of methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
methyl 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 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 3561151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).