3-butyliminobutanoate

C8H14NO2- — CID 23175602

IUPAC3-butyliminobutanoate
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)/p-1/b9-7+
InChIKeyWVVKXZRMRQHDNL-VQHVLOKHSA-M
MW156.20 g/mol
LogP0.39
Rot. Bonds5

About 3-butyliminobutanoate

3-butyliminobutanoate (PubChem CID 23175602) has the molecular formula C8H14NO2- and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-butyliminobutanoate.

Molecular Properties

Compound Name3-butyliminobutanoate
PubChem CID23175602
Molecular FormulaC8H14NO2-
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name3-butyliminobutanoate
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)/p-1/b9-7+
InChIKeyWVVKXZRMRQHDNL-VQHVLOKHSA-M
XLogP0.39
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-butyliminobutanoate
CID 19796782
zinc;hexane;diacetate
CID 174575867
butylphosphanium diacetate
CID 172711940
butylphosphanium acetate
CID 18551477
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
4-(3-aminopropylimino)pentan-2-one
CID 91484277
magnesium;butane;propanedioate
CID 18427664
tris(butan-1-olate);tin(4+);acetate
CID 170841293
(N'-butylcarbamimidoyl)urea
CID 10975769
butylazanide;platinum(4+);propanedioate
CID 131884572
N-butyl-4-butylimino-2-methylpentan-2-amine
CID 139084299
3-oxotriacontanoate
CID 171037411

Frequently Asked Questions

What is the IUPAC name of 3-butyliminobutanoate?
The IUPAC name of 3-butyliminobutanoate (CID 23175602) is 3-butyliminobutanoate.
What is the SMILES notation for 3-butyliminobutanoate?
The canonical SMILES for 3-butyliminobutanoate is CCCC/N=C(\C)CC(=O)[O-].
What is the InChIKey of 3-butyliminobutanoate?
The InChIKey is WVVKXZRMRQHDNL-VQHVLOKHSA-M. 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)/p-1/b9-7+.
What are the key properties of 3-butyliminobutanoate?
3-butyliminobutanoate has a molecular weight of 156.20 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyliminobutanoate is sourced from PubChem (CID 23175602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).