ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate

C11H19NO4 — CID 11845527

IUPACethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C=C(\C(=O)C(C)C)N(C)OC
InChIInChI=1S/C11H19NO4/c1-6-16-10(13)7-9(12(4)15-5)11(14)8(2)3/h7-8H,6H2,1-5H3/b9-7+
InChIKeyYKGCBGHHNBQNCS-VQHVLOKHSA-N
MW229.28 g/mol
LogP1.15
Rot. Bonds6

About ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate

ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate (PubChem CID 11845527) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate
PubChem CID11845527
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C=C(\C(=O)C(C)C)N(C)OC
InChIInChI=1S/C11H19NO4/c1-6-16-10(13)7-9(12(4)15-5)11(14)8(2)3/h7-8H,6H2,1-5H3/b9-7+
InChIKeyYKGCBGHHNBQNCS-VQHVLOKHSA-N
XLogP1.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate?
The IUPAC name of ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate (CID 11845527) is ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate is CCOC(=O)/C=C(\C(=O)C(C)C)N(C)OC.
What is the InChIKey of ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate?
The InChIKey is YKGCBGHHNBQNCS-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-16-10(13)7-9(12(4)15-5)11(14)8(2)3/h7-8H,6H2,1-5H3/b9-7+.
What are the key properties of ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate?
ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[methoxy(methyl)amino]-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 11845527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).