methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate

C11H19NO3 — CID 76640640

IUPACmethyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
SMILESCOC(=O)C(=CN(C)C)C(=O)CC(C)C
InChIInChI=1S/C11H19NO3/c1-8(2)6-10(13)9(7-12(3)4)11(14)15-5/h7-8H,6H2,1-5H3
InChIKeyNHQOXRXEINPDQY-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.22
Rot. Bonds5

About methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate

methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate (PubChem CID 76640640) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
PubChem CID76640640
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
SMILESCOC(=O)C(=CN(C)C)C(=O)CC(C)C
InChIInChI=1S/C11H19NO3/c1-8(2)6-10(13)9(7-12(3)4)11(14)15-5/h7-8H,6H2,1-5H3
InChIKeyNHQOXRXEINPDQY-UHFFFAOYSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate?
The IUPAC name of methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate (CID 76640640) is methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate.
What is the SMILES notation for methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate?
The canonical SMILES for methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate is COC(=O)C(=CN(C)C)C(=O)CC(C)C.
What is the InChIKey of methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate?
The InChIKey is NHQOXRXEINPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)6-10(13)9(7-12(3)4)11(14)15-5/h7-8H,6H2,1-5H3.
What are the key properties of methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate?
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate has a molecular weight of 213.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate is sourced from PubChem (CID 76640640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).