ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate

C10H17NO4 — CID 102256854

IUPACethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)CC)N(C)OC
InChIInChI=1S/C10H17NO4/c1-5-8(12)7-9(11(3)14-4)10(13)15-6-2/h7H,5-6H2,1-4H3/b9-7-
InChIKeyYYPOQFQOZGPBLL-CLFYSBASSA-N
MW215.25 g/mol
LogP0.91
Rot. Bonds6

About ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate

ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate (PubChem CID 102256854) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate
PubChem CID102256854
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)CC)N(C)OC
InChIInChI=1S/C10H17NO4/c1-5-8(12)7-9(11(3)14-4)10(13)15-6-2/h7H,5-6H2,1-4H3/b9-7-
InChIKeyYYPOQFQOZGPBLL-CLFYSBASSA-N
XLogP0.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.91
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 (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate?
The IUPAC name of ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate (CID 102256854) is ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate?
The canonical SMILES for ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate is CCOC(=O)/C(=C/C(=O)CC)N(C)OC.
What is the InChIKey of ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate?
The InChIKey is YYPOQFQOZGPBLL-CLFYSBASSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-8(12)7-9(11(3)14-4)10(13)15-6-2/h7H,5-6H2,1-4H3/b9-7-.
What are the key properties of ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate?
ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[methoxy(methyl)amino]-4-oxohex-2-enoate is sourced from PubChem (CID 102256854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).