(2E)-2-butoxyiminopropanoic acid

C7H13NO3 — CID 137333376

IUPAC(2E)-2-butoxyiminopropanoic acid
SMILESCCCCO/N=C(\C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-4-5-11-8-6(2)7(9)10/h3-5H2,1-2H3,(H,9,10)/b8-6+
InChIKeyQJNNVHFGHMIRCO-SOFGYWHQSA-N
MW159.19 g/mol
LogP1.26
Rot. Bonds5

About (2E)-2-butoxyiminopropanoic acid

(2E)-2-butoxyiminopropanoic acid (PubChem CID 137333376) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (2E)-2-butoxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-butoxyiminopropanoic acid
PubChem CID137333376
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name(2E)-2-butoxyiminopropanoic acid
SMILESCCCCO/N=C(\C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-4-5-11-8-6(2)7(9)10/h3-5H2,1-2H3,(H,9,10)/b8-6+
InChIKeyQJNNVHFGHMIRCO-SOFGYWHQSA-N
XLogP1.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.26
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 (2E)-2-butoxyiminopropanoic acid?
The IUPAC name of (2E)-2-butoxyiminopropanoic acid (CID 137333376) is (2E)-2-butoxyiminopropanoic acid.
What is the SMILES notation for (2E)-2-butoxyiminopropanoic acid?
The canonical SMILES for (2E)-2-butoxyiminopropanoic acid is CCCCO/N=C(\C)C(=O)O.
What is the InChIKey of (2E)-2-butoxyiminopropanoic acid?
The InChIKey is QJNNVHFGHMIRCO-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-4-5-11-8-6(2)7(9)10/h3-5H2,1-2H3,(H,9,10)/b8-6+.
What are the key properties of (2E)-2-butoxyiminopropanoic acid?
(2E)-2-butoxyiminopropanoic acid has a molecular weight of 159.19 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-butoxyiminopropanoic acid is sourced from PubChem (CID 137333376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).