methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate

C10H17NO3 — CID 75481592

IUPACmethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
SMILESCOC(=O)/C(=C/N(C)C)C(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-7(2)9(12)8(6-11(3)4)10(13)14-5/h6-7H,1-5H3/b8-6+
InChIKeyQZPNNRGMLHAXQZ-SOFGYWHQSA-N
MW199.25 g/mol
LogP0.83
Rot. Bonds4

About methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate

methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate (PubChem CID 75481592) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
PubChem CID75481592
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
SMILESCOC(=O)/C(=C/N(C)C)C(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-7(2)9(12)8(6-11(3)4)10(13)14-5/h6-7H,1-5H3/b8-6+
InChIKeyQZPNNRGMLHAXQZ-SOFGYWHQSA-N
XLogP0.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.83
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 (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
The IUPAC name of methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate (CID 75481592) is methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate.
What is the SMILES notation for methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
The canonical SMILES for methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate is COC(=O)/C(=C/N(C)C)C(=O)C(C)C.
What is the InChIKey of methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
The InChIKey is QZPNNRGMLHAXQZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)9(12)8(6-11(3)4)10(13)14-5/h6-7H,1-5H3/b8-6+.
What are the key properties of methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate has a molecular weight of 199.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 75481592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).