4-ethyliminopentan-2-one

C7H13NO — CID 18322611

IUPAC4-ethyliminopentan-2-one
SMILESCC/N=C(\C)CC(C)=O
InChIInChI=1S/C7H13NO/c1-4-8-6(2)5-7(3)9/h4-5H2,1-3H3/b8-6+
InChIKeyMVXQUMSPXBYAAN-SOFGYWHQSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About 4-ethyliminopentan-2-one

4-ethyliminopentan-2-one (PubChem CID 18322611) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-ethyliminopentan-2-one.

Molecular Properties

Compound Name4-ethyliminopentan-2-one
PubChem CID18322611
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-ethyliminopentan-2-one
SMILESCC/N=C(\C)CC(C)=O
InChIInChI=1S/C7H13NO/c1-4-8-6(2)5-7(3)9/h4-5H2,1-3H3/b8-6+
InChIKeyMVXQUMSPXBYAAN-SOFGYWHQSA-N
XLogP1.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyliminopentan-2-one?
The IUPAC name of 4-ethyliminopentan-2-one (CID 18322611) is 4-ethyliminopentan-2-one.
What is the SMILES notation for 4-ethyliminopentan-2-one?
The canonical SMILES for 4-ethyliminopentan-2-one is CC/N=C(\C)CC(C)=O.
What is the InChIKey of 4-ethyliminopentan-2-one?
The InChIKey is MVXQUMSPXBYAAN-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-8-6(2)5-7(3)9/h4-5H2,1-3H3/b8-6+.
What are the key properties of 4-ethyliminopentan-2-one?
4-ethyliminopentan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyliminopentan-2-one is sourced from PubChem (CID 18322611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).