3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one

C13H22N2O2 — CID 57120930

IUPAC3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one
SMILESCC(=O)/C(C)=N/C(C)CC(C)/N=C(\C)C(C)=O
InChIInChI=1S/C13H22N2O2/c1-8(14-10(3)12(5)16)7-9(2)15-11(4)13(6)17/h8-9H,7H2,1-6H3/b14-10+,15-11+
InChIKeyIHOCHEVKRKVJPB-WFYKWJGLSA-N
MW238.33 g/mol
LogP2.25
Rot. Bonds6

About 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one

3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one (PubChem CID 57120930) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one.

Molecular Properties

Compound Name3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one
PubChem CID57120930
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one
SMILESCC(=O)/C(C)=N/C(C)CC(C)/N=C(\C)C(C)=O
InChIInChI=1S/C13H22N2O2/c1-8(14-10(3)12(5)16)7-9(2)15-11(4)13(6)17/h8-9H,7H2,1-6H3/b14-10+,15-11+
InChIKeyIHOCHEVKRKVJPB-WFYKWJGLSA-N
XLogP2.25
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one?
The IUPAC name of 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one (CID 57120930) is 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one.
What is the SMILES notation for 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one?
The canonical SMILES for 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one is CC(=O)/C(C)=N/C(C)CC(C)/N=C(\C)C(C)=O.
What is the InChIKey of 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one?
The InChIKey is IHOCHEVKRKVJPB-WFYKWJGLSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(14-10(3)12(5)16)7-9(2)15-11(4)13(6)17/h8-9H,7H2,1-6H3/b14-10+,15-11+.
What are the key properties of 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one?
3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-oxobutan-2-ylideneamino)pentan-2-ylimino]butan-2-one is sourced from PubChem (CID 57120930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).