4-(2-ethylhexylimino)pentan-2-one

C13H25NO — CID 118001969

IUPAC4-(2-ethylhexylimino)pentan-2-one
SMILESCCCCC(CC)C/N=C(\C)CC(C)=O
InChIInChI=1S/C13H25NO/c1-5-7-8-13(6-2)10-14-11(3)9-12(4)15/h13H,5-10H2,1-4H3/b14-11+
InChIKeyXYRDKEMONUISJP-SDNWHVSQSA-N
MW211.35 g/mol
LogP3.64
Rot. Bonds8

About 4-(2-ethylhexylimino)pentan-2-one

4-(2-ethylhexylimino)pentan-2-one (PubChem CID 118001969) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-(2-ethylhexylimino)pentan-2-one.

Molecular Properties

Compound Name4-(2-ethylhexylimino)pentan-2-one
PubChem CID118001969
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-(2-ethylhexylimino)pentan-2-one
SMILESCCCCC(CC)C/N=C(\C)CC(C)=O
InChIInChI=1S/C13H25NO/c1-5-7-8-13(6-2)10-14-11(3)9-12(4)15/h13H,5-10H2,1-4H3/b14-11+
InChIKeyXYRDKEMONUISJP-SDNWHVSQSA-N
XLogP3.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.64
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-(2-ethylhexylimino)pentan-2-one?
The IUPAC name of 4-(2-ethylhexylimino)pentan-2-one (CID 118001969) is 4-(2-ethylhexylimino)pentan-2-one.
What is the SMILES notation for 4-(2-ethylhexylimino)pentan-2-one?
The canonical SMILES for 4-(2-ethylhexylimino)pentan-2-one is CCCCC(CC)C/N=C(\C)CC(C)=O.
What is the InChIKey of 4-(2-ethylhexylimino)pentan-2-one?
The InChIKey is XYRDKEMONUISJP-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-7-8-13(6-2)10-14-11(3)9-12(4)15/h13H,5-10H2,1-4H3/b14-11+.
What are the key properties of 4-(2-ethylhexylimino)pentan-2-one?
4-(2-ethylhexylimino)pentan-2-one has a molecular weight of 211.35 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylimino)pentan-2-one is sourced from PubChem (CID 118001969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).