2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

C77H114O17 — CID 159468746

About 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 159468746) has the molecular formula C77H114O17 and a molecular weight of 1311.74 g/mol. Its IUPAC name is 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
• PubChem CID: 159468746
• Molecular Formula: C77H114O17
• Molecular Weight: 1311.74 g/mol
• Exact Mass: 1310.81
• IUPAC Name: 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.C=C(C)C(=O)OC1CCOC1=O.C=C(C)C(=O)OCOC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C18H28O2.C15H22O3.C14H18O4.C12H20O2.C10H16O2.C8H10O4/c1-5-17(4,20-16(19)12(2)3)18-9-13-6-14(10-18)8-15(7-13)11-18;1-9(2)15(16)18-8-17-14-12-4-10-3-11(6-12)7-13(14)5-10;1-7(2)13(15)18-12-9-3-8-4-10(6-9)14(16)17-11(12)5-8;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-8(2)9(11)12-10(3)6-4-5-7-10;1-5(2)7(9)12-6-3-4-11-8(6)10/h13-15H,2,5-11H2,1,3-4H3;10-14H,1,3-8H2,2H3;8-12H,1,3-6H2,2H3;2,4-9H2,1,3H3;1,4-7H2,2-3H3;6H,1,3-4H2,2H3
• InChIKey: LVNGVCHQIFOMHS-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.74
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

The IUPAC name of 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 159468746) is 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.

What is the SMILES notation for 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

The canonical SMILES for 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.C=C(C)C(=O)OC1CCOC1=O.C=C(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

The InChIKey is LVNGVCHQIFOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C15H22O3.C14H18O4.C12H20O2.C10H16O2.C8H10O4/c1-5-17(4,20-16(19)12(2)3)18-9-13-6-14(10-18)8-15(7-13)11-18;1-9(2)15(16)18-8-17-14-12-4-10-3-11(6-12)7-13(14)5-10;1-7(2)13(15)18-12-9-3-8-4-10(6-9)14(16)17-11(12)5-8;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-8(2)9(11)12-10(3)6-4-5-7-10;1-5(2)7(9)12-6-3-4-11-8(6)10/h13-15H,2,5-11H2,1,3-4H3;10-14H,1,3-8H2,2H3;8-12H,1,3-6H2,2H3;2,4-9H2,1,3H3;1,4-7H2,2-3H3;6H,1,3-4H2,2H3.

What are the key properties of 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 1311.74 g/mol, XLogP of 15.31, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)butan-2-yl 2-methylprop-2-enoate;2-adamantyloxymethyl 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159468746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).