3-[(E)-2-ethylbutylideneamino]oxypropanoic acid

C9H17NO3 — CID 14641204

IUPAC3-[(E)-2-ethylbutylideneamino]oxypropanoic acid
SMILESCCC(/C=N/OCCC(=O)O)CC
InChIInChI=1S/C9H17NO3/c1-3-8(4-2)7-10-13-6-5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+
InChIKeyCJVRXNYTXGKWFL-JXMROGBWSA-N
MW187.24 g/mol
LogP1.90
Rot. Bonds7

About 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid

3-[(E)-2-ethylbutylideneamino]oxypropanoic acid (PubChem CID 14641204) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-2-ethylbutylideneamino]oxypropanoic acid
PubChem CID14641204
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[(E)-2-ethylbutylideneamino]oxypropanoic acid
SMILESCCC(/C=N/OCCC(=O)O)CC
InChIInChI=1S/C9H17NO3/c1-3-8(4-2)7-10-13-6-5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+
InChIKeyCJVRXNYTXGKWFL-JXMROGBWSA-N
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.90
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-[(E)-2-ethylbutylideneamino]oxypropanoic acid?
The IUPAC name of 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid (CID 14641204) is 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid is CCC(/C=N/OCCC(=O)O)CC.
What is the InChIKey of 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid?
The InChIKey is CJVRXNYTXGKWFL-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-8(4-2)7-10-13-6-5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/b10-7+.
What are the key properties of 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid?
3-[(E)-2-ethylbutylideneamino]oxypropanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-ethylbutylideneamino]oxypropanoic acid is sourced from PubChem (CID 14641204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).