(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C44H72O8 — CID 165020457

About (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 165020457) has the molecular formula C44H72O8 and a molecular weight of 729.05 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 165020457
• Molecular Formula: C44H72O8
• Molecular Weight: 729.05 g/mol
• Exact Mass: 728.52
• IUPAC Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C17H28O2.C14H20O4.C13H24O2/c1-5-16(3,4)15(18)19-17-9-12-6-13(10-17)8-14(7-12)11(17)2;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h11-14H,5-10H2,1-4H3;7-11H,4-6H2,1-3H3;5-10H2,1-4H3
• InChIKey: LBTKBGQCNYDYHJ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.05
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 165020457) is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is LBTKBGQCNYDYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C14H20O4.C13H24O2/c1-5-16(3,4)15(18)19-17-9-12-6-13(10-17)8-14(7-12)11(17)2;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h11-14H,5-10H2,1-4H3;7-11H,4-6H2,1-3H3;5-10H2,1-4H3.

What are the key properties of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 729.05 g/mol, XLogP of 9.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-methyl-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 165020457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).