methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate

C17H26N2O3 — CID 10828489

IUPACmethyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCCC(=O)c2cn(C)c(C)n2)CCCCC1
InChIInChI=1S/C17H26N2O3/c1-13-18-14(12-19(13)2)15(20)8-7-11-17(16(21)22-3)9-5-4-6-10-17/h12H,4-11H2,1-3H3
InChIKeyJOIRVFSUHUMYQG-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.21
Rot. Bonds6

About methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate

methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate (PubChem CID 10828489) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate
PubChem CID10828489
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCCC(=O)c2cn(C)c(C)n2)CCCCC1
InChIInChI=1S/C17H26N2O3/c1-13-18-14(12-19(13)2)15(20)8-7-11-17(16(21)22-3)9-5-4-6-10-17/h12H,4-11H2,1-3H3
InChIKeyJOIRVFSUHUMYQG-UHFFFAOYSA-N
XLogP3.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate (CID 10828489) is methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate is COC(=O)C1(CCCC(=O)c2cn(C)c(C)n2)CCCCC1.
What is the InChIKey of methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate?
The InChIKey is JOIRVFSUHUMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13-18-14(12-19(13)2)15(20)8-7-11-17(16(21)22-3)9-5-4-6-10-17/h12H,4-11H2,1-3H3.
What are the key properties of methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate?
methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(1,2-dimethylimidazol-4-yl)-4-oxobutyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10828489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).