methyl 4-ethanimidoyl-5-oxooct-2-enoate

C11H17NO3 — CID 91448186

IUPACmethyl 4-ethanimidoyl-5-oxooct-2-enoate
SMILES[H]/N=C(\C)C(C=CC(=O)OC)C(=O)CCC
InChIInChI=1S/C11H17NO3/c1-4-5-10(13)9(8(2)12)6-7-11(14)15-3/h6-7,9,12H,4-5H2,1-3H3/b7-6?,12-8+
InChIKeyYXDZIXRVNDAMKN-RJCKXXPUSA-N
MW211.26 g/mol
LogP1.74
Rot. Bonds6

About methyl 4-ethanimidoyl-5-oxooct-2-enoate

methyl 4-ethanimidoyl-5-oxooct-2-enoate (PubChem CID 91448186) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 4-ethanimidoyl-5-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl 4-ethanimidoyl-5-oxooct-2-enoate
PubChem CID91448186
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 4-ethanimidoyl-5-oxooct-2-enoate
SMILES[H]/N=C(\C)C(C=CC(=O)OC)C(=O)CCC
InChIInChI=1S/C11H17NO3/c1-4-5-10(13)9(8(2)12)6-7-11(14)15-3/h6-7,9,12H,4-5H2,1-3H3/b7-6?,12-8+
InChIKeyYXDZIXRVNDAMKN-RJCKXXPUSA-N
XLogP1.74
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-acetyl-5-iminohex-2-enoate
CID 56621601
Methyl 3-(2-imino-5-oxocyclopentyl)prop-2-enoate
CID 57174115
ethyl (2E,4R,5E)-9-imino-7-oxo-4-[(2R)-3-oxobutan-2-yl]deca-2,5-dienoate
CID 173747483
methyl (E,6E)-5-acetyl-6-methoxyiminohept-2-enoate
CID 177525692

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethanimidoyl-5-oxooct-2-enoate?
The IUPAC name of methyl 4-ethanimidoyl-5-oxooct-2-enoate (CID 91448186) is methyl 4-ethanimidoyl-5-oxooct-2-enoate.
What is the SMILES notation for methyl 4-ethanimidoyl-5-oxooct-2-enoate?
The canonical SMILES for methyl 4-ethanimidoyl-5-oxooct-2-enoate is [H]/N=C(\C)C(C=CC(=O)OC)C(=O)CCC.
What is the InChIKey of methyl 4-ethanimidoyl-5-oxooct-2-enoate?
The InChIKey is YXDZIXRVNDAMKN-RJCKXXPUSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-5-10(13)9(8(2)12)6-7-11(14)15-3/h6-7,9,12H,4-5H2,1-3H3/b7-6?,12-8+.
What are the key properties of methyl 4-ethanimidoyl-5-oxooct-2-enoate?
methyl 4-ethanimidoyl-5-oxooct-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethanimidoyl-5-oxooct-2-enoate is sourced from PubChem (CID 91448186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).