(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate

C62H92O12 — CID 161239166

About (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate

(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate (PubChem CID 161239166) has the molecular formula C62H92O12 and a molecular weight of 1029.41 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate
• PubChem CID: 161239166
• Molecular Formula: C62H92O12
• Molecular Weight: 1029.41 g/mol
• Exact Mass: 1028.66
• IUPAC Name: (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
• InChI: InChI=1S/C17H28O2.C16H24O4.C15H22O2.C14H18O4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-16(2,3)15(18)20-13-10-5-9-6-11(8-10)14(17)19-12(13)7-9;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-7(2)13(15)18-12-9-3-8-4-10(6-9)14(16)17-11(12)5-8/h11-14H,5-10H2,1-4H3;9-13H,4-8H2,1-3H3;10-13H,1,4-8H2,2-3H3;8-12H,1,3-6H2,2H3
• InChIKey: UZTQSPWOULAFHJ-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.41
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate?

The IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate (CID 161239166) is (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate.

What is the SMILES notation for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate?

The canonical SMILES for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.

What is the InChIKey of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate?

The InChIKey is UZTQSPWOULAFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C16H24O4.C15H22O2.C14H18O4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-16(2,3)15(18)20-13-10-5-9-6-11(8-10)14(17)19-12(13)7-9;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-7(2)13(15)18-12-9-3-8-4-10(6-9)14(16)17-11(12)5-8/h11-14H,5-10H2,1-4H3;9-13H,4-8H2,1-3H3;10-13H,1,4-8H2,2-3H3;8-12H,1,3-6H2,2H3.

What are the key properties of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate?

(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate has a molecular weight of 1029.41 g/mol, XLogP of 12.03, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 161239166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).