3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid

C11H15NO4 — CID 87724354

IUPAC3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid
SMILESCCOC1=C(CCC(=O)O)C=CCC1=NO
InChIInChI=1S/C11H15NO4/c1-2-16-11-8(6-7-10(13)14)4-3-5-9(11)12-15/h3-4,15H,2,5-7H2,1H3,(H,13,14)
InChIKeyUAGNFWDHUQYASY-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.93
Rot. Bonds5

About 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid

3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid (PubChem CID 87724354) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid
PubChem CID87724354
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid
SMILESCCOC1=C(CCC(=O)O)C=CCC1=NO
InChIInChI=1S/C11H15NO4/c1-2-16-11-8(6-7-10(13)14)4-3-5-9(11)12-15/h3-4,15H,2,5-7H2,1H3,(H,13,14)
InChIKeyUAGNFWDHUQYASY-UHFFFAOYSA-N
XLogP1.93
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid?
The IUPAC name of 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid (CID 87724354) is 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid is CCOC1=C(CCC(=O)O)C=CCC1=NO.
What is the InChIKey of 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid?
The InChIKey is UAGNFWDHUQYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-11-8(6-7-10(13)14)4-3-5-9(11)12-15/h3-4,15H,2,5-7H2,1H3,(H,13,14).
What are the key properties of 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid?
3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-hydroxyiminocyclohexa-1,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 87724354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).