1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid

C29H40BrNO6 — CID 159409077

About 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid

1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid (PubChem CID 159409077) has the molecular formula C29H40BrNO6 and a molecular weight of 578.54 g/mol. Its IUPAC name is 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid.

Molecular Properties

• Compound Name: 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid
• PubChem CID: 159409077
• Molecular Formula: C29H40BrNO6
• Molecular Weight: 578.54 g/mol
• Exact Mass: 577.20
• IUPAC Name: 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid
• SMILES: C=C(C)COC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)O.CC(C)=CBr
• InChI: InChI=1S/C25H33NO6.C4H7Br/c1-16(2)13-31-23(25(27)28)15-30-21-10-6-9-20(12-21)29-14-22-18(4)32-24(26-22)19-8-5-7-17(3)11-19;1-4(2)3-5/h5,7-8,11,20-21,23H,1,6,9-10,12-15H2,2-4H3,(H,27,28);3H,1-2H3/t20-,21+,23?;/m0./s1
• InChIKey: LOINJOKKCBMRNJ-UPAGHHOESA-N
• XLogP: 7.15
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid?

The IUPAC name of 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid (CID 159409077) is 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid.

What is the SMILES notation for 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid?

The canonical SMILES for 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid is C=C(C)COC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)O.CC(C)=CBr.

What is the InChIKey of 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid?

The InChIKey is LOINJOKKCBMRNJ-UPAGHHOESA-N. The full InChI is InChI=1S/C25H33NO6.C4H7Br/c1-16(2)13-31-23(25(27)28)15-30-21-10-6-9-20(12-21)29-14-22-18(4)32-24(26-22)19-8-5-7-17(3)11-19;1-4(2)3-5/h5,7-8,11,20-21,23H,1,6,9-10,12-15H2,2-4H3,(H,27,28);3H,1-2H3/t20-,21+,23?;/m0./s1.

What are the key properties of 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid?

1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid has a molecular weight of 578.54 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid is sourced from PubChem (CID 159409077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).