(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C65H104O14 — CID 158836813

About (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 158836813) has the molecular formula C65H104O14 and a molecular weight of 1109.53 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 158836813
• Molecular Formula: C65H104O14
• Molecular Weight: 1109.53 g/mol
• Exact Mass: 1108.74
• IUPAC Name: (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(C)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C21H32O6.2C17H28O2.C10H16O4/c1-5-20(2,3)19(24)26-11-17(22)25-12-18(23)27-21(4)15-7-13-6-14(9-15)10-16(21)8-13;1-5-15(2,3)14(18)19-17-9-12-6-13(10-17)8-16(4,7-12)11-17;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h13-16H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;7H,4-6H2,1-3H3
• InChIKey: IXSYEZJWGHRWNZ-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.53
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 158836813) is (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(C)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is IXSYEZJWGHRWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6.2C17H28O2.C10H16O4/c1-5-20(2,3)19(24)26-11-17(22)25-12-18(23)27-21(4)15-7-13-6-14(9-15)10-16(21)8-13;1-5-15(2,3)14(18)19-17-9-12-6-13(10-17)8-16(4,7-12)11-17;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h13-16H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;7H,4-6H2,1-3H3.

What are the key properties of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1109.53 g/mol, XLogP of 13.05, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158836813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).