1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C52H86O14 — CID 157251950

About 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157251950) has the molecular formula C52H86O14 and a molecular weight of 935.25 g/mol. Its IUPAC name is 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 157251950
• Molecular Formula: C52H86O14
• Molecular Weight: 935.25 g/mol
• Exact Mass: 934.60
• IUPAC Name: 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC
• InChI: InChI=1S/C16H22O6.C16H26O2.C10H18O4.C10H20O2/c1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-5-10(3,4)9(13)14-7(2)6-8(11)12;1-7-10(5,6)8(11)12-9(2,3)4/h7-12H,5-6H2,1-4H3;11-13H,4-10H2,1-3H3;7H,5-6H2,1-4H3,(H,11,12);7H2,1-6H3
• InChIKey: AWLFUIOSPIJVCD-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 195.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.25
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 157251950) is 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.

What is the InChIKey of 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is AWLFUIOSPIJVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.C16H26O2.C10H18O4.C10H20O2/c1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-5-10(3,4)9(13)14-7(2)6-8(11)12;1-7-10(5,6)8(11)12-9(2,3)4/h7-12H,5-6H2,1-4H3;11-13H,4-10H2,1-3H3;7H,5-6H2,1-4H3,(H,11,12);7H2,1-6H3.

What are the key properties of 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 935.25 g/mol, XLogP of 9.84, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 157251950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).