3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one

C12H20N2O2 — CID 46856533

IUPAC3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one
SMILESCCCCCC(O)CC(=O)c1nccn1C
InChIInChI=1S/C12H20N2O2/c1-3-4-5-6-10(15)9-11(16)12-13-7-8-14(12)2/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyFULUACULIASLCZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.93
Rot. Bonds7

About 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one

3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one (PubChem CID 46856533) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one
PubChem CID46856533
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one
SMILESCCCCCC(O)CC(=O)c1nccn1C
InChIInChI=1S/C12H20N2O2/c1-3-4-5-6-10(15)9-11(16)12-13-7-8-14(12)2/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyFULUACULIASLCZ-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-(1-Methylimidazol-2-yl)dodecanoic acid
CID 454102
4,4,4-Trifluoro-3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one
CID 178337121
1-(1-Methyl-1H-imidazol-2-yl)heptan-1-one
CID 13382627
3-Hydroxy-1-(1-methyl-1H-imidazol-2-yl)butan-1-one
CID 46856530
(S)-3-Hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856532
(R)-3-Hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856535
3-Hydroxy-1-(1-isopropyl-1H-imidazol-2-yl)-1-butanone
CID 46856536
3-Hydroxy-4-methyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856542
3-Methoxy-1-(1-methylimidazol-2-yl)butan-1-one
CID 104249550
(R,R)-2-Deutero-3-hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 138962699
(S,R)-2-Deutero-3-hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 138962715
3-Ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 155935176

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one?
The IUPAC name of 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one (CID 46856533) is 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one.
What is the SMILES notation for 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one?
The canonical SMILES for 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one is CCCCCC(O)CC(=O)c1nccn1C.
What is the InChIKey of 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one?
The InChIKey is FULUACULIASLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-4-5-6-10(15)9-11(16)12-13-7-8-14(12)2/h7-8,10,15H,3-6,9H2,1-2H3.
What are the key properties of 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one?
3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one has a molecular weight of 224.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(1-methylimidazol-2-yl)octan-1-one is sourced from PubChem (CID 46856533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).