3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one

C13H22N2O2 — CID 57263463

IUPAC3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one
SMILESCC/C(=N\CCC/N=C(\CC)C(C)=O)C(C)=O
InChIInChI=1S/C13H22N2O2/c1-5-12(10(3)16)14-8-7-9-15-13(6-2)11(4)17/h5-9H2,1-4H3/b14-12+,15-13+
InChIKeyXPBKBBWJLZBMTC-QUMQEAAQSA-N
MW238.33 g/mol
LogP2.26
Rot. Bonds8

About 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one

3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one (PubChem CID 57263463) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one.

Molecular Properties

Compound Name3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one
PubChem CID57263463
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one
SMILESCC/C(=N\CCC/N=C(\CC)C(C)=O)C(C)=O
InChIInChI=1S/C13H22N2O2/c1-5-12(10(3)16)14-8-7-9-15-13(6-2)11(4)17/h5-9H2,1-4H3/b14-12+,15-13+
InChIKeyXPBKBBWJLZBMTC-QUMQEAAQSA-N
XLogP2.26
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one?
The IUPAC name of 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one (CID 57263463) is 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one.
What is the SMILES notation for 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one?
The canonical SMILES for 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one is CC/C(=N\CCC/N=C(\CC)C(C)=O)C(C)=O.
What is the InChIKey of 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one?
The InChIKey is XPBKBBWJLZBMTC-QUMQEAAQSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-12(10(3)16)14-8-7-9-15-13(6-2)11(4)17/h5-9H2,1-4H3/b14-12+,15-13+.
What are the key properties of 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one?
3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxopentan-3-ylideneamino)propylimino]pentan-2-one is sourced from PubChem (CID 57263463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).