1-(1-propylimidazol-2-yl)heptan-1-one

C13H22N2O — CID 114972716

IUPAC1-(1-propylimidazol-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1nccn1CCC
InChIInChI=1S/C13H22N2O/c1-3-5-6-7-8-12(16)13-14-9-11-15(13)10-4-2/h9,11H,3-8,10H2,1-2H3
InChIKeyKNJFEEPMIRGEMC-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.45
Rot. Bonds8

About 1-(1-propylimidazol-2-yl)heptan-1-one

1-(1-propylimidazol-2-yl)heptan-1-one (PubChem CID 114972716) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1-propylimidazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name1-(1-propylimidazol-2-yl)heptan-1-one
PubChem CID114972716
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(1-propylimidazol-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1nccn1CCC
InChIInChI=1S/C13H22N2O/c1-3-5-6-7-8-12(16)13-14-9-11-15(13)10-4-2/h9,11H,3-8,10H2,1-2H3
InChIKeyKNJFEEPMIRGEMC-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-propylimidazol-2-yl)pentan-1-one
CID 79404906
4-hydroxy-1-(1-propylimidazol-2-yl)butan-1-one
CID 106677480
3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100693
1-(1-propylimidazol-2-yl)-2-propylsulfanylethanone
CID 65129636
1-(1-aminoimidazol-2-yl)hexan-1-one
CID 174269723
2-methoxy-1-(1-propylimidazol-2-yl)ethanone
CID 63977312
3-(4-aminophenyl)-1-(1-propylimidazol-2-yl)propan-1-one
CID 116605540
3-(2-methylphenyl)-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100680
(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one
CID 103447433
2,2-difluoro-1-(1-propylimidazol-2-yl)ethanone
CID 112574278
methyl 1-butylimidazole-2-carboxylate
CID 137346516
1-(1-ethylimidazol-2-yl)-3-(methylamino)propan-1-one
CID 116561163

Frequently Asked Questions

What is the IUPAC name of 1-(1-propylimidazol-2-yl)heptan-1-one?
The IUPAC name of 1-(1-propylimidazol-2-yl)heptan-1-one (CID 114972716) is 1-(1-propylimidazol-2-yl)heptan-1-one.
What is the SMILES notation for 1-(1-propylimidazol-2-yl)heptan-1-one?
The canonical SMILES for 1-(1-propylimidazol-2-yl)heptan-1-one is CCCCCCC(=O)c1nccn1CCC.
What is the InChIKey of 1-(1-propylimidazol-2-yl)heptan-1-one?
The InChIKey is KNJFEEPMIRGEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-5-6-7-8-12(16)13-14-9-11-15(13)10-4-2/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 1-(1-propylimidazol-2-yl)heptan-1-one?
1-(1-propylimidazol-2-yl)heptan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylimidazol-2-yl)heptan-1-one is sourced from PubChem (CID 114972716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).