methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate

C11H19NO3 — CID 135175893

IUPACmethyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate
SMILESCOC(=O)CN(C)C/C=C/C(=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-9(2)10(13)6-5-7-12(3)8-11(14)15-4/h5-6,9H,7-8H2,1-4H3/b6-5+
InChIKeyMMXSPUJVUTYTSF-AATRIKPKSA-N
MW213.28 g/mol
LogP0.87
Rot. Bonds6

About methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate

methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate (PubChem CID 135175893) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate
PubChem CID135175893
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate
SMILESCOC(=O)CN(C)C/C=C/C(=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-9(2)10(13)6-5-7-12(3)8-11(14)15-4/h5-6,9H,7-8H2,1-4H3/b6-5+
InChIKeyMMXSPUJVUTYTSF-AATRIKPKSA-N
XLogP0.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate (CID 135175893) is methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate is COC(=O)CN(C)C/C=C/C(=O)C(C)C.
What is the InChIKey of methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate?
The InChIKey is MMXSPUJVUTYTSF-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(2)10(13)6-5-7-12(3)8-11(14)15-4/h5-6,9H,7-8H2,1-4H3/b6-5+.
What are the key properties of methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate?
methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate has a molecular weight of 213.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetate is sourced from PubChem (CID 135175893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).