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

C13H22N2O2 — CID 57043868

IUPAC2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one
SMILESCCC(=O)/C(C)=N/CCC/N=C(\C)C(=O)CC
InChIInChI=1S/C13H22N2O2/c1-5-12(16)10(3)14-8-7-9-15-11(4)13(17)6-2/h5-9H2,1-4H3/b14-10+,15-11+
InChIKeyDUWZPXYRXGXGKB-WFYKWJGLSA-N
MW238.33 g/mol
LogP2.26
Rot. Bonds8

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

2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one (PubChem CID 57043868) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one.

Molecular Properties

Compound Name2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one
PubChem CID57043868
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one
SMILESCCC(=O)/C(C)=N/CCC/N=C(\C)C(=O)CC
InChIInChI=1S/C13H22N2O2/c1-5-12(16)10(3)14-8-7-9-15-11(4)13(17)6-2/h5-9H2,1-4H3/b14-10+,15-11+
InChIKeyDUWZPXYRXGXGKB-WFYKWJGLSA-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 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one?
The IUPAC name of 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one (CID 57043868) is 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one.
What is the SMILES notation for 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one?
The canonical SMILES for 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one is CCC(=O)/C(C)=N/CCC/N=C(\C)C(=O)CC.
What is the InChIKey of 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one?
The InChIKey is DUWZPXYRXGXGKB-WFYKWJGLSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-12(16)10(3)14-8-7-9-15-11(4)13(17)6-2/h5-9H2,1-4H3/b14-10+,15-11+.
What are the key properties of 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one?
2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-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 2-[3-(3-oxopentan-2-ylideneamino)propylimino]pentan-3-one is sourced from PubChem (CID 57043868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).