2-ethyl-3-hexyliminobutanoic acid

C12H23NO2 — CID 23175565

IUPAC2-ethyl-3-hexyliminobutanoic acid
SMILESCCCCCC/N=C(\C)C(CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-6-7-8-9-13-10(3)11(5-2)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+
InChIKeyKDYZVJVXPSJNRY-JLHYYAGUSA-N
MW213.32 g/mol
LogP3.14
Rot. Bonds8

About 2-ethyl-3-hexyliminobutanoic acid

2-ethyl-3-hexyliminobutanoic acid (PubChem CID 23175565) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-ethyl-3-hexyliminobutanoic acid.

Molecular Properties

Compound Name2-ethyl-3-hexyliminobutanoic acid
PubChem CID23175565
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-ethyl-3-hexyliminobutanoic acid
SMILESCCCCCC/N=C(\C)C(CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-6-7-8-9-13-10(3)11(5-2)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+
InChIKeyKDYZVJVXPSJNRY-JLHYYAGUSA-N
XLogP3.14
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hexyliminobutanoic acid?
The IUPAC name of 2-ethyl-3-hexyliminobutanoic acid (CID 23175565) is 2-ethyl-3-hexyliminobutanoic acid.
What is the SMILES notation for 2-ethyl-3-hexyliminobutanoic acid?
The canonical SMILES for 2-ethyl-3-hexyliminobutanoic acid is CCCCCC/N=C(\C)C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-3-hexyliminobutanoic acid?
The InChIKey is KDYZVJVXPSJNRY-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-7-8-9-13-10(3)11(5-2)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)/b13-10+.
What are the key properties of 2-ethyl-3-hexyliminobutanoic acid?
2-ethyl-3-hexyliminobutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hexyliminobutanoic acid is sourced from PubChem (CID 23175565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).