methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate

C11H17NO4 — CID 168980029

IUPACmethyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
SMILESCOC(=O)C(=O)/C(=C\N(C)C)C(=O)C(C)C
InChIInChI=1S/C11H17NO4/c1-7(2)9(13)8(6-12(3)4)10(14)11(15)16-5/h6-7H,1-5H3/b8-6-
InChIKeyBAOVRINOUUGUSP-VURMDHGXSA-N
MW227.26 g/mol
LogP0.40
Rot. Bonds5

About methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate

methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate (PubChem CID 168980029) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
PubChem CID168980029
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
SMILESCOC(=O)C(=O)/C(=C\N(C)C)C(=O)C(C)C
InChIInChI=1S/C11H17NO4/c1-7(2)9(13)8(6-12(3)4)10(14)11(15)16-5/h6-7H,1-5H3/b8-6-
InChIKeyBAOVRINOUUGUSP-VURMDHGXSA-N
XLogP0.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
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': 'diketo_group', '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 (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
CID 76640640
methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
CID 174615766
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
CID 10942471
methyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 118430664
3-(dimethylaminomethylidene)-1,1-difluoropentane-2,4-dione
CID 126740750
dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate
CID 135072895
ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
CID 76641612

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate?
The IUPAC name of methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate (CID 168980029) is methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate.
What is the SMILES notation for methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate?
The canonical SMILES for methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate is COC(=O)C(=O)/C(=C\N(C)C)C(=O)C(C)C.
What is the InChIKey of methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate?
The InChIKey is BAOVRINOUUGUSP-VURMDHGXSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(2)9(13)8(6-12(3)4)10(14)11(15)16-5/h6-7H,1-5H3/b8-6-.
What are the key properties of methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate?
methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate has a molecular weight of 227.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate is sourced from PubChem (CID 168980029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).