[2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

C74H104O19 — CID 159136943

About [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

[2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (PubChem CID 159136943) has the molecular formula C74H104O19 and a molecular weight of 1297.63 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
• PubChem CID: 159136943
• Molecular Formula: C74H104O19
• Molecular Weight: 1297.63 g/mol
• Exact Mass: 1296.72
• IUPAC Name: [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCC(C)(O)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OCC1(O)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCCOC(=O)C12CCC(C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C17H26O3.C16H22O6.C15H22O3.C14H20O3.C12H14O4/c1-11(2)15(18)20-10-16(3,19)17-7-12-4-13(8-17)6-14(5-12)9-17;1-10(2)11(17)20-8-9-21-13(19)16-7-6-15(5,12(18)22-16)14(16,3)4;1-9(2)14(16)18-8-15(17)12-4-10-3-11(6-12)7-13(15)5-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h12-14,19H,1,4-10H2,2-3H3;1,6-9H2,2-5H3;10-13,17H,1,3-8H2,2H3;10-11,16H,1,3-8H2,2H3;6-10H,1,3-4H2,2H3
• InChIKey: KHPNPIMLVFIQCC-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 271.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.63
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?

The IUPAC name of [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (CID 159136943) is [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.

What is the SMILES notation for [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?

The canonical SMILES for [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCC(C)(O)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OCC1(O)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCCOC(=O)C12CCC(C)(C(=O)O1)C2(C)C.

What is the InChIKey of [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?

The InChIKey is KHPNPIMLVFIQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C16H22O6.C15H22O3.C14H20O3.C12H14O4/c1-11(2)15(18)20-10-16(3,19)17-7-12-4-13(8-17)6-14(5-12)9-17;1-10(2)11(17)20-8-9-21-13(19)16-7-6-15(5,12(18)22-16)14(16,3)4;1-9(2)14(16)18-8-15(17)12-4-10-3-11(6-12)7-13(15)5-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h12-14,19H,1,4-10H2,2-3H3;1,6-9H2,2-5H3;10-13,17H,1,3-8H2,2H3;10-11,16H,1,3-8H2,2H3;6-10H,1,3-4H2,2H3.

What are the key properties of [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?

[2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate has a molecular weight of 1297.63 g/mol, XLogP of 10.38, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-adamantyl)-2-hydroxypropyl] 2-methylprop-2-enoate;(2-hydroxy-2-adamantyl)methyl 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159136943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).