1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one

C14H24N2O2 — CID 18322612

IUPAC1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one
SMILESCCCC(=O)C/C=N/CC/N=C/CC(=O)CCC
InChIInChI=1S/C14H24N2O2/c1-3-5-13(17)7-9-15-11-12-16-10-8-14(18)6-4-2/h9-10H,3-8,11-12H2,1-2H3/b15-9+,16-10+
InChIKeyZMJLHYYIZQAVGF-KAVGSWPWSA-N
MW252.36 g/mol
LogP2.65
Rot. Bonds11

About 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one

1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one (PubChem CID 18322612) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one.

Molecular Properties

Compound Name1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one
PubChem CID18322612
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one
SMILESCCCC(=O)C/C=N/CC/N=C/CC(=O)CCC
InChIInChI=1S/C14H24N2O2/c1-3-5-13(17)7-9-15-11-12-16-10-8-14(18)6-4-2/h9-10H,3-8,11-12H2,1-2H3/b15-9+,16-10+
InChIKeyZMJLHYYIZQAVGF-KAVGSWPWSA-N
XLogP2.65
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one?
The IUPAC name of 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one (CID 18322612) is 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one.
What is the SMILES notation for 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one?
The canonical SMILES for 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one is CCCC(=O)C/C=N/CC/N=C/CC(=O)CCC.
What is the InChIKey of 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one?
The InChIKey is ZMJLHYYIZQAVGF-KAVGSWPWSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-3-5-13(17)7-9-15-11-12-16-10-8-14(18)6-4-2/h9-10H,3-8,11-12H2,1-2H3/b15-9+,16-10+.
What are the key properties of 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one?
1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one has a molecular weight of 252.36 g/mol, XLogP of 2.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxohexylideneamino)ethylimino]hexan-3-one is sourced from PubChem (CID 18322612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).