ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate

C11H19NO3 — CID 146168783

IUPACethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)C(=O)N(C)C
InChIInChI=1S/C11H19NO3/c1-5-15-10(13)8-6-7-9(2)11(14)12(3)4/h6,8-9H,5,7H2,1-4H3/b8-6+
InChIKeyVNVGUYXLOHABIW-SOFGYWHQSA-N
MW213.28 g/mol
LogP1.22
Rot. Bonds5

About ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate

ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate (PubChem CID 146168783) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate
PubChem CID146168783
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)C(=O)N(C)C
InChIInChI=1S/C11H19NO3/c1-5-15-10(13)8-6-7-9(2)11(14)12(3)4/h6,8-9H,5,7H2,1-4H3/b8-6+
InChIKeyVNVGUYXLOHABIW-SOFGYWHQSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate?
The IUPAC name of ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate (CID 146168783) is ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate.
What is the SMILES notation for ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate?
The canonical SMILES for ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate is CCOC(=O)/C=C/CC(C)C(=O)N(C)C.
What is the InChIKey of ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate?
The InChIKey is VNVGUYXLOHABIW-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-15-10(13)8-6-7-9(2)11(14)12(3)4/h6,8-9H,5,7H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate?
ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(dimethylamino)-5-methyl-6-oxohex-2-enoate is sourced from PubChem (CID 146168783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).