methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate

C12H17NO4 — CID 66489405

IUPACmethyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C\N(C)C)C(=O)CC1C
InChIInChI=1S/C12H17NO4/c1-7-5-9(14)8(6-13(2)3)11(15)10(7)12(16)17-4/h6-7,10H,5H2,1-4H3/b8-6-
InChIKeyFFGMUHFVCPYPJK-VURMDHGXSA-N
MW239.27 g/mol
LogP0.40
Rot. Bonds2

About methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate

methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate (PubChem CID 66489405) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate
PubChem CID66489405
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C\N(C)C)C(=O)CC1C
InChIInChI=1S/C12H17NO4/c1-7-5-9(14)8(6-13(2)3)11(15)10(7)12(16)17-4/h6-7,10H,5H2,1-4H3/b8-6-
InChIKeyFFGMUHFVCPYPJK-VURMDHGXSA-N
XLogP0.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.40
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 (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate (CID 66489405) is methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate is COC(=O)C1C(=O)/C(=C\N(C)C)C(=O)CC1C.
What is the InChIKey of methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is FFGMUHFVCPYPJK-VURMDHGXSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7-5-9(14)8(6-13(2)3)11(15)10(7)12(16)17-4/h6-7,10H,5H2,1-4H3/b8-6-.
What are the key properties of methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate?
methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 66489405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).