cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C68H106O16 — CID 161407391

About cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161407391) has the molecular formula C68H106O16 and a molecular weight of 1179.58 g/mol. Its IUPAC name is cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 161407391
• Molecular Formula: C68H106O16
• Molecular Weight: 1179.58 g/mol
• Exact Mass: 1178.75
• IUPAC Name: cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C1C2.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOCC3CCCCC3)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OCOCC3CCCCC3)C1C2
• InChI: InChI=1S/C25H36O6.C22H36O5.C21H34O5/c1-4-25(2,3)24(28)31-20-10-14-7-17(20)18(8-14)23(27)30-12-29-22-16-6-13-5-15(11-16)21(26)19(22)9-13;1-4-22(2,3)21(24)27-19-12-16-10-17(19)18(11-16)20(23)26-14-25-13-15-8-6-5-7-9-15;1-3-14(2)20(22)26-19-11-16-9-17(19)18(10-16)21(23)25-13-24-12-15-7-5-4-6-8-15/h13-20,22H,4-12H2,1-3H3;15-19H,4-14H2,1-3H3;14-19H,3-13H2,1-2H3
• InChIKey: VVACIYPRQPONNJ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.58
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 161407391) is cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C1C2.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOCC3CCCCC3)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OCOCC3CCCCC3)C1C2.

What is the InChIKey of cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VVACIYPRQPONNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6.C22H36O5.C21H34O5/c1-4-25(2,3)24(28)31-20-10-14-7-17(20)18(8-14)23(27)30-12-29-22-16-6-13-5-15(11-16)21(26)19(22)9-13;1-4-22(2,3)21(24)27-19-12-16-10-17(19)18(11-16)20(23)26-14-25-13-15-8-6-5-7-9-15;1-3-14(2)20(22)26-19-11-16-9-17(19)18(10-16)21(23)25-13-24-12-15-7-5-4-6-8-15/h13-20,22H,4-12H2,1-3H3;15-19H,4-14H2,1-3H3;14-19H,3-13H2,1-2H3.

What are the key properties of cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1179.58 g/mol, XLogP of 12.47, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161407391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).