2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one

C17H30N2O — CID 166688688

IUPAC2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one
SMILESCCCCCCC(C)(CCCC)C(=O)c1nccn1C
InChIInChI=1S/C17H30N2O/c1-5-7-9-10-12-17(3,11-8-6-2)15(20)16-18-13-14-19(16)4/h13-14H,5-12H2,1-4H3
InChIKeyPCJLGDHKQHDPIN-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.77
Rot. Bonds10

About 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one

2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one (PubChem CID 166688688) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one.

Molecular Properties

Compound Name2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one
PubChem CID166688688
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one
SMILESCCCCCCC(C)(CCCC)C(=O)c1nccn1C
InChIInChI=1S/C17H30N2O/c1-5-7-9-10-12-17(3,11-8-6-2)15(20)16-18-13-14-19(16)4/h13-14H,5-12H2,1-4H3
InChIKeyPCJLGDHKQHDPIN-UHFFFAOYSA-N
XLogP4.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.77
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

2,2-dimethyl-1-(1-methylimidazol-2-yl)propan-1-one
CID 13152280
N-hexyl-1-methylimidazole-2-carboxamide
CID 162400455
2-(1-methylimidazol-2-yl)heptan-2-ol
CID 80558802
(3R)-3-methyl-1-(1-methylimidazol-2-yl)decan-1-one
CID 122382821
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
1-methyl-N-propylimidazole-2-carboxamide
CID 12006368
1-(1-propylimidazol-2-yl)heptan-1-one
CID 114972716
2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol
CID 14040391
2-amino-1-(1-methylimidazol-2-yl)-2-phenylpropan-1-one
CID 116563836
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
CID 139059297
N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1-methylimidazole-2-carboxamide
CID 164634011
1-methyl-2-pentadecylimidazole
CID 68899434

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one?
The IUPAC name of 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one (CID 166688688) is 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one.
What is the SMILES notation for 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one?
The canonical SMILES for 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one is CCCCCCC(C)(CCCC)C(=O)c1nccn1C.
What is the InChIKey of 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one?
The InChIKey is PCJLGDHKQHDPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-7-9-10-12-17(3,11-8-6-2)15(20)16-18-13-14-19(16)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one?
2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methyl-1-(1-methylimidazol-2-yl)octan-1-one is sourced from PubChem (CID 166688688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).