2-(3-oxohexan-2-ylideneamino)hexan-3-one

C12H21NO2 — CID 166637348

IUPAC2-(3-oxohexan-2-ylideneamino)hexan-3-one
SMILESCCCC(=O)/C(C)=N/C(C)C(=O)CCC
InChIInChI=1S/C12H21NO2/c1-5-7-11(14)9(3)13-10(4)12(15)8-6-2/h9H,5-8H2,1-4H3/b13-10+
InChIKeyQEAWRFMONIXHKM-JLHYYAGUSA-N
MW211.30 g/mol
LogP2.57
Rot. Bonds7

About 2-(3-oxohexan-2-ylideneamino)hexan-3-one

2-(3-oxohexan-2-ylideneamino)hexan-3-one (PubChem CID 166637348) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(3-oxohexan-2-ylideneamino)hexan-3-one.

Molecular Properties

Compound Name2-(3-oxohexan-2-ylideneamino)hexan-3-one
PubChem CID166637348
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(3-oxohexan-2-ylideneamino)hexan-3-one
SMILESCCCC(=O)/C(C)=N/C(C)C(=O)CCC
InChIInChI=1S/C12H21NO2/c1-5-7-11(14)9(3)13-10(4)12(15)8-6-2/h9H,5-8H2,1-4H3/b13-10+
InChIKeyQEAWRFMONIXHKM-JLHYYAGUSA-N
XLogP2.57
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-Oxopentan-2-ylideneamino)propylimino]pentan-2-one
CID 294413
4-Propyliminohexan-3-one
CID 85789809
3-[(3-Oxobutan-2-yl)imino]butan-2-one
CID 166637323
2-[(3-Oxoheptan-2-yl)imino]heptan-3-one
CID 166637369
4-[4-(4-Oxopentan-2-ylideneamino)butylimino]pentan-2-one
CID 227168
4-Decyliminopentan-2-one
CID 20512963
4-[(1-Methylethyl)imino]-2-pentanone
CID 20512964
4-(Cyclohexylimino)pentan-2-one
CID 20512965
2,5-Dimethyl-2,4-dihydropyrrol-3-one
CID 21031101
4-Pentyliminopentan-2-one
CID 53695587
4-Butan-2-yliminopentan-2-one
CID 53910879
(4E)-4-(Butylimino)pentan-2-one
CID 54432378

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxohexan-2-ylideneamino)hexan-3-one?
The IUPAC name of 2-(3-oxohexan-2-ylideneamino)hexan-3-one (CID 166637348) is 2-(3-oxohexan-2-ylideneamino)hexan-3-one.
What is the SMILES notation for 2-(3-oxohexan-2-ylideneamino)hexan-3-one?
The canonical SMILES for 2-(3-oxohexan-2-ylideneamino)hexan-3-one is CCCC(=O)/C(C)=N/C(C)C(=O)CCC.
What is the InChIKey of 2-(3-oxohexan-2-ylideneamino)hexan-3-one?
The InChIKey is QEAWRFMONIXHKM-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-7-11(14)9(3)13-10(4)12(15)8-6-2/h9H,5-8H2,1-4H3/b13-10+.
What are the key properties of 2-(3-oxohexan-2-ylideneamino)hexan-3-one?
2-(3-oxohexan-2-ylideneamino)hexan-3-one has a molecular weight of 211.30 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxohexan-2-ylideneamino)hexan-3-one is sourced from PubChem (CID 166637348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).