1-(3-methoxybut-2-en-2-yl)-4-methylimidazole

C9H14N2O — CID 90702092

IUPAC1-(3-methoxybut-2-en-2-yl)-4-methylimidazole
SMILESCOC(C)=C(C)n1cnc(C)c1
InChIInChI=1S/C9H14N2O/c1-7-5-11(6-10-7)8(2)9(3)12-4/h5-6H,1-4H3
InChIKeyVCJKALAPSGCLIC-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds2

About 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole

1-(3-methoxybut-2-en-2-yl)-4-methylimidazole (PubChem CID 90702092) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole.

Molecular Properties

Compound Name1-(3-methoxybut-2-en-2-yl)-4-methylimidazole
PubChem CID90702092
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3-methoxybut-2-en-2-yl)-4-methylimidazole
SMILESCOC(C)=C(C)n1cnc(C)c1
InChIInChI=1S/C9H14N2O/c1-7-5-11(6-10-7)8(2)9(3)12-4/h5-6H,1-4H3
InChIKeyVCJKALAPSGCLIC-UHFFFAOYSA-N
XLogP2.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1,5-Dimethylimidazole
CID 139158
1,4-Dimethylimidazole
CID 138733
1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl-
CID 90327
N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]acetamide
CID 15065558
1,1,3-Trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea
CID 15065574
methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
CID 15065564
(2R)-4-(1,4-dimethylimidazol-2-yl)oxy-N,N-dimethylbutan-2-amine
CID 71716729
1,5-dimethyl-1H-imidazol-2-amine hydrochloride
CID 12348472
(1,4-dimethyl-1H-imidazol-2-yl)methanol
CID 12923402
2-chloro-1,5-dimethyl-1H-imidazole
CID 60069416
1-Butyl-5-methyl-1H-imidazole
CID 426631
1H-Imidazole, 1-butyl-4-methyl
CID 529330

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole?
The IUPAC name of 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole (CID 90702092) is 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole.
What is the SMILES notation for 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole?
The canonical SMILES for 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole is COC(C)=C(C)n1cnc(C)c1.
What is the InChIKey of 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole?
The InChIKey is VCJKALAPSGCLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-5-11(6-10-7)8(2)9(3)12-4/h5-6H,1-4H3.
What are the key properties of 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole?
1-(3-methoxybut-2-en-2-yl)-4-methylimidazole has a molecular weight of 166.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybut-2-en-2-yl)-4-methylimidazole is sourced from PubChem (CID 90702092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).