2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C46H72O9 — CID 161469762

About 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 161469762) has the molecular formula C46H72O9 and a molecular weight of 769.07 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• PubChem CID: 161469762
• Molecular Formula: C46H72O9
• Molecular Weight: 769.07 g/mol
• Exact Mass: 768.52
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C18H30O2.C15H24O3.C13H18O4/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h12-15H,5-11H2,1-4H3;10-12,17H,3-9H2,1-2H3;6-11H,3-5H2,1-2H3
• InChIKey: WCXPAKLIBMKZFW-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.07
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 161469762) is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The InChIKey is WCXPAKLIBMKZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C15H24O3.C13H18O4/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h12-15H,5-11H2,1-4H3;10-12,17H,3-9H2,1-2H3;6-11H,3-5H2,1-2H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 769.07 g/mol, XLogP of 8.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 161469762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).