4-butyliminopentan-2-one

C9H17NO — CID 54432378

IUPAC4-butyliminopentan-2-one
SMILESCCCC/N=C(\C)CC(C)=O
InChIInChI=1S/C9H17NO/c1-4-5-6-10-8(2)7-9(3)11/h4-7H2,1-3H3/b10-8+
InChIKeyWIJGAANQYLMUJM-CSKARUKUSA-N
MW155.24 g/mol
LogP2.23
Rot. Bonds5

About 4-butyliminopentan-2-one

4-butyliminopentan-2-one (PubChem CID 54432378) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 4-butyliminopentan-2-one.

Molecular Properties

Compound Name4-butyliminopentan-2-one
PubChem CID54432378
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name4-butyliminopentan-2-one
SMILESCCCC/N=C(\C)CC(C)=O
InChIInChI=1S/C9H17NO/c1-4-5-6-10-8(2)7-9(3)11/h4-7H2,1-3H3/b10-8+
InChIKeyWIJGAANQYLMUJM-CSKARUKUSA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 4-butyliminopentan-2-one?
The IUPAC name of 4-butyliminopentan-2-one (CID 54432378) is 4-butyliminopentan-2-one.
What is the SMILES notation for 4-butyliminopentan-2-one?
The canonical SMILES for 4-butyliminopentan-2-one is CCCC/N=C(\C)CC(C)=O.
What is the InChIKey of 4-butyliminopentan-2-one?
The InChIKey is WIJGAANQYLMUJM-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-5-6-10-8(2)7-9(3)11/h4-7H2,1-3H3/b10-8+.
What are the key properties of 4-butyliminopentan-2-one?
4-butyliminopentan-2-one has a molecular weight of 155.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyliminopentan-2-one is sourced from PubChem (CID 54432378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).