2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C154H252O28 — CID 158326491

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 158326491) has the molecular formula C154H252O28 and a molecular weight of 2551.68 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
• PubChem CID: 158326491
• Molecular Formula: C154H252O28
• Molecular Weight: 2551.68 g/mol
• Exact Mass: 2549.83
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O
• InChI: InChI=1S/C19H32O2.3C17H28O2.C16H26O4.2C16H26O3.C16H26O2.2C10H16O4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;3*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h13-15H,6-12H2,1-5H3;3*11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;2*7H,4-6H2,1-3H3
• InChIKey: GPLWWMPMXXIRDV-UHFFFAOYSA-N
• XLogP: 32.12
• TPSA: 396.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.68
LogP ≤ 5	32.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 158326491) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The InChIKey is GPLWWMPMXXIRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.3C17H28O2.C16H26O4.2C16H26O3.C16H26O2.2C10H16O4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;3*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h13-15H,6-12H2,1-5H3;3*11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;2*7H,4-6H2,1-3H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 2551.68 g/mol, XLogP of 32.12, 31 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158326491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).