methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate

C22H35NO5 — CID 22480772

About methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate

methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 22480772) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate
• PubChem CID: 22480772
• Molecular Formula: C22H35NO5
• Molecular Weight: 393.52 g/mol
• Exact Mass: 393.25
• IUPAC Name: methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1nc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)oc1C
• InChI: InChI=1S/C22H35NO5/c1-15-19(21(25)26-5)23-20(27-15)17(14-18(24)28-22(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17H,6-14H2,1-5H3
• InChIKey: LSPIBFBLVJJFHB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate (CID 22480772) is methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)oc1C.

What is the InChIKey of methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate?

The InChIKey is LSPIBFBLVJJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-15-19(21(25)26-5)23-20(27-15)17(14-18(24)28-22(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17H,6-14H2,1-5H3.

What are the key properties of methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate?

methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 393.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 22480772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).