3-butyliminobutanoic acid

C8H15NO2 — CID 23175603

IUPAC3-butyliminobutanoic acid
SMILESCCCC/N=C(\C)CC(=O)O
InChIInChI=1S/C8H15NO2/c1-3-4-5-9-7(2)6-8(10)11/h3-6H2,1-2H3,(H,10,11)/b9-7+
InChIKeyWVVKXZRMRQHDNL-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.72
Rot. Bonds5

About 3-butyliminobutanoic acid

3-butyliminobutanoic acid (PubChem CID 23175603) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-butyliminobutanoic acid.

Molecular Properties

Compound Name3-butyliminobutanoic acid
PubChem CID23175603
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-butyliminobutanoic acid
SMILESCCCC/N=C(\C)CC(=O)O
InChIInChI=1S/C8H15NO2/c1-3-4-5-9-7(2)6-8(10)11/h3-6H2,1-2H3,(H,10,11)/b9-7+
InChIKeyWVVKXZRMRQHDNL-VQHVLOKHSA-N
XLogP1.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.72
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 3-butyliminobutanoic acid?
The IUPAC name of 3-butyliminobutanoic acid (CID 23175603) is 3-butyliminobutanoic acid.
What is the SMILES notation for 3-butyliminobutanoic acid?
The canonical SMILES for 3-butyliminobutanoic acid is CCCC/N=C(\C)CC(=O)O.
What is the InChIKey of 3-butyliminobutanoic acid?
The InChIKey is WVVKXZRMRQHDNL-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-5-9-7(2)6-8(10)11/h3-6H2,1-2H3,(H,10,11)/b9-7+.
What are the key properties of 3-butyliminobutanoic acid?
3-butyliminobutanoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyliminobutanoic acid is sourced from PubChem (CID 23175603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).