4-ethyliminoheptan-2-one

C9H17NO — CID 154634072

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

About 4-ethyliminoheptan-2-one

4-ethyliminoheptan-2-one (PubChem CID 154634072) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 4-ethyliminoheptan-2-one.

Molecular Properties

Compound Name4-ethyliminoheptan-2-one
PubChem CID154634072
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name4-ethyliminoheptan-2-one
SMILESCCC/C(CC(C)=O)=N\CC
InChIInChI=1S/C9H17NO/c1-4-6-9(10-5-2)7-8(3)11/h4-7H2,1-3H3/b10-9+
InChIKeyQCCKZBSYOBONMM-MDZDMXLPSA-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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyliminoheptan-2-one?
The IUPAC name of 4-ethyliminoheptan-2-one (CID 154634072) is 4-ethyliminoheptan-2-one.
What is the SMILES notation for 4-ethyliminoheptan-2-one?
The canonical SMILES for 4-ethyliminoheptan-2-one is CCC/C(CC(C)=O)=N\CC.
What is the InChIKey of 4-ethyliminoheptan-2-one?
The InChIKey is QCCKZBSYOBONMM-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-6-9(10-5-2)7-8(3)11/h4-7H2,1-3H3/b10-9+.
What are the key properties of 4-ethyliminoheptan-2-one?
4-ethyliminoheptan-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-ethyliminoheptan-2-one is sourced from PubChem (CID 154634072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).