ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate

C11H19NO3 — CID 15721838

IUPACethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate
SMILESCCCC(=O)/C(C)=C/NCC(=O)OCC
InChIInChI=1S/C11H19NO3/c1-4-6-10(13)9(3)7-12-8-11(14)15-5-2/h7,12H,4-6,8H2,1-3H3/b9-7+
InChIKeyADYCOXIVBCIABI-VQHVLOKHSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds7

About ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate

ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate (PubChem CID 15721838) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate
PubChem CID15721838
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate
SMILESCCCC(=O)/C(C)=C/NCC(=O)OCC
InChIInChI=1S/C11H19NO3/c1-4-6-10(13)9(3)7-12-8-11(14)15-5-2/h7,12H,4-6,8H2,1-3H3/b9-7+
InChIKeyADYCOXIVBCIABI-VQHVLOKHSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate (CID 15721838) is ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate is CCCC(=O)/C(C)=C/NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate?
The InChIKey is ADYCOXIVBCIABI-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-6-10(13)9(3)7-12-8-11(14)15-5-2/h7,12H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate?
ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate is sourced from PubChem (CID 15721838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).