3-propoxyiminopropanoic acid

C6H11NO3 — CID 87893749

IUPAC3-propoxyiminopropanoic acid
SMILESCCCON=CCC(=O)O
InChIInChI=1S/C6H11NO3/c1-2-5-10-7-4-3-6(8)9/h4H,2-3,5H2,1H3,(H,8,9)
InChIKeyADPLDUOWFJSSJO-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.87
Rot. Bonds5

About 3-propoxyiminopropanoic acid

3-propoxyiminopropanoic acid (PubChem CID 87893749) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-propoxyiminopropanoic acid.

Molecular Properties

Compound Name3-propoxyiminopropanoic acid
PubChem CID87893749
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name3-propoxyiminopropanoic acid
SMILESCCCON=CCC(=O)O
InChIInChI=1S/C6H11NO3/c1-2-5-10-7-4-3-6(8)9/h4H,2-3,5H2,1H3,(H,8,9)
InChIKeyADPLDUOWFJSSJO-UHFFFAOYSA-N
XLogP0.87
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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-propoxyiminopropanoic acid?
The IUPAC name of 3-propoxyiminopropanoic acid (CID 87893749) is 3-propoxyiminopropanoic acid.
What is the SMILES notation for 3-propoxyiminopropanoic acid?
The canonical SMILES for 3-propoxyiminopropanoic acid is CCCON=CCC(=O)O.
What is the InChIKey of 3-propoxyiminopropanoic acid?
The InChIKey is ADPLDUOWFJSSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-2-5-10-7-4-3-6(8)9/h4H,2-3,5H2,1H3,(H,8,9).
What are the key properties of 3-propoxyiminopropanoic acid?
3-propoxyiminopropanoic acid has a molecular weight of 145.16 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxyiminopropanoic acid is sourced from PubChem (CID 87893749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).