3-butyliminobutan-2-one

C8H15NO — CID 15668804

IUPAC3-butyliminobutan-2-one
SMILESCCCC/N=C(\C)C(C)=O
InChIInChI=1S/C8H15NO/c1-4-5-6-9-7(2)8(3)10/h4-6H2,1-3H3/b9-7+
InChIKeyAJIMPXKERCVJCZ-VQHVLOKHSA-N
MW141.21 g/mol
LogP1.84
Rot. Bonds4

About 3-butyliminobutan-2-one

3-butyliminobutan-2-one (PubChem CID 15668804) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-butyliminobutan-2-one.

Molecular Properties

Compound Name3-butyliminobutan-2-one
PubChem CID15668804
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-butyliminobutan-2-one
SMILESCCCC/N=C(\C)C(C)=O
InChIInChI=1S/C8H15NO/c1-4-5-6-9-7(2)8(3)10/h4-6H2,1-3H3/b9-7+
InChIKeyAJIMPXKERCVJCZ-VQHVLOKHSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-butyliminobutan-2-one?
The IUPAC name of 3-butyliminobutan-2-one (CID 15668804) is 3-butyliminobutan-2-one.
What is the SMILES notation for 3-butyliminobutan-2-one?
The canonical SMILES for 3-butyliminobutan-2-one is CCCC/N=C(\C)C(C)=O.
What is the InChIKey of 3-butyliminobutan-2-one?
The InChIKey is AJIMPXKERCVJCZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-5-6-9-7(2)8(3)10/h4-6H2,1-3H3/b9-7+.
What are the key properties of 3-butyliminobutan-2-one?
3-butyliminobutan-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyliminobutan-2-one is sourced from PubChem (CID 15668804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).