5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid

C58H92N2O8 — CID 163454983

About 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid

5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 163454983) has the molecular formula C58H92N2O8 and a molecular weight of 945.38 g/mol. Its IUPAC name is 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163454983
• Molecular Formula: C58H92N2O8
• Molecular Weight: 945.38 g/mol
• Exact Mass: 944.69
• IUPAC Name: 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)C1CC1O[C@H]1CCC[C@H](C(=O)O)C1.CC(C)c1ccc(O[C@H]2CCC[C@H](C)C2)cn1.C[C@H]1CCC[C@H](OC#CC(C)(C)C)C1.Cc1nc(C(C)C)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C16H23NO3.C15H23NO.C14H24O3.C13H22O/c1-10(2)14-7-8-15(11(3)17-14)20-13-6-4-5-12(9-13)16(18)19;1-11(2)15-8-7-14(10-16-15)17-13-6-4-5-12(3)9-13;1-14(2,3)11-8-12(11)17-10-6-4-5-9(7-10)13(15)16;1-11-6-5-7-12(10-11)14-9-8-13(2,3)4/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,18,19);7-8,10-13H,4-6,9H2,1-3H3;9-12H,4-8H2,1-3H3,(H,15,16);11-12H,5-7,10H2,1-4H3/t2*12-,13-;9-,10-,11?,12?;11-,12-/m0000/s1
• InChIKey: BJRBFBUQYMFOBK-BDPHYAEUSA-N
• XLogP: 14.37
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.38
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid (CID 163454983) is 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid is CC(C)(C)C1CC1O[C@H]1CCC[C@H](C(=O)O)C1.CC(C)c1ccc(O[C@H]2CCC[C@H](C)C2)cn1.C[C@H]1CCC[C@H](OC#CC(C)(C)C)C1.Cc1nc(C(C)C)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

The InChIKey is BJRBFBUQYMFOBK-BDPHYAEUSA-N. The full InChI is InChI=1S/C16H23NO3.C15H23NO.C14H24O3.C13H22O/c1-10(2)14-7-8-15(11(3)17-14)20-13-6-4-5-12(9-13)16(18)19;1-11(2)15-8-7-14(10-16-15)17-13-6-4-5-12(3)9-13;1-14(2,3)11-8-12(11)17-10-6-4-5-9(7-10)13(15)16;1-11-6-5-7-12(10-11)14-9-8-13(2,3)4/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,18,19);7-8,10-13H,4-6,9H2,1-3H3;9-12H,4-8H2,1-3H3,(H,15,16);11-12H,5-7,10H2,1-4H3/t2*12-,13-;9-,10-,11?,12?;11-,12-/m0000/s1.

What are the key properties of 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 945.38 g/mol, XLogP of 14.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,3S)-3-methylcyclohexyl]oxy-2-propan-2-ylpyridine;trans-(1S,3S)-3-(2-tert-butylcyclopropyl)oxycyclohexane-1-carboxylic acid;trans-(1S,3S)-1-(3,3-dimethylbut-1-ynoxy)-3-methylcyclohexane;trans-(1S,3S)-3-[(2-methyl-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163454983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).