2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid

C8H11NO4 — CID 123844220

IUPAC2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid
SMILES[H]/N=C(\C)C(=CCC(=O)OC)C(=O)O
InChIInChI=1S/C8H11NO4/c1-5(9)6(8(11)12)3-4-7(10)13-2/h3,9H,4H2,1-2H3,(H,11,12)/b6-3?,9-5+
InChIKeyWCEOLNDISLRAKG-WVTYYYJVSA-N
MW185.18 g/mol
LogP0.60
Rot. Bonds4

About 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid

2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid (PubChem CID 123844220) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid
PubChem CID123844220
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid
SMILES[H]/N=C(\C)C(=CCC(=O)OC)C(=O)O
InChIInChI=1S/C8H11NO4/c1-5(9)6(8(11)12)3-4-7(10)13-2/h3,9H,4H2,1-2H3,(H,11,12)/b6-3?,9-5+
InChIKeyWCEOLNDISLRAKG-WVTYYYJVSA-N
XLogP0.60
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid?
The IUPAC name of 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid (CID 123844220) is 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid.
What is the SMILES notation for 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid?
The canonical SMILES for 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid is [H]/N=C(\C)C(=CCC(=O)OC)C(=O)O.
What is the InChIKey of 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid?
The InChIKey is WCEOLNDISLRAKG-WVTYYYJVSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5(9)6(8(11)12)3-4-7(10)13-2/h3,9H,4H2,1-2H3,(H,11,12)/b6-3?,9-5+.
What are the key properties of 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid?
2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid has a molecular weight of 185.18 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid is sourced from PubChem (CID 123844220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).