2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one

C15H26N2O2 — CID 57113753

IUPAC2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one
SMILESC/C(=N\CCC/N=C(\C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C15H26N2O2/c1-10(2)14(18)12(5)16-8-7-9-17-13(6)15(19)11(3)4/h10-11H,7-9H2,1-6H3/b16-12+,17-13+
InChIKeyPSTRCFUPBWLUHX-UNZYHPAISA-N
MW266.38 g/mol
LogP2.75
Rot. Bonds8

About 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one

2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one (PubChem CID 57113753) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one.

Molecular Properties

Compound Name2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one
PubChem CID57113753
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one
SMILESC/C(=N\CCC/N=C(\C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C15H26N2O2/c1-10(2)14(18)12(5)16-8-7-9-17-13(6)15(19)11(3)4/h10-11H,7-9H2,1-6H3/b16-12+,17-13+
InChIKeyPSTRCFUPBWLUHX-UNZYHPAISA-N
XLogP2.75
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.75
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-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one?
The IUPAC name of 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one (CID 57113753) is 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one.
What is the SMILES notation for 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one?
The canonical SMILES for 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one is C/C(=N\CCC/N=C(\C)C(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one?
The InChIKey is PSTRCFUPBWLUHX-UNZYHPAISA-N. The full InChI is InChI=1S/C15H26N2O2/c1-10(2)14(18)12(5)16-8-7-9-17-13(6)15(19)11(3)4/h10-11H,7-9H2,1-6H3/b16-12+,17-13+.
What are the key properties of 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one?
2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one has a molecular weight of 266.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[(4-methyl-3-oxopentan-2-ylidene)amino]propylimino]pentan-3-one is sourced from PubChem (CID 57113753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).