bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

C77H107NO15 — CID 160881307

About bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 160881307) has the molecular formula C77H107NO15 and a molecular weight of 1286.69 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
• PubChem CID: 160881307
• Molecular Formula: C77H107NO15
• Molecular Weight: 1286.69 g/mol
• Exact Mass: 1285.76
• IUPAC Name: bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
• SMILES: C1=CC2CCC1C2.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC#N)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1CCOC1=O.O=C1C=CC(=O)O1
• InChI: InChI=1S/C16H21NO2.C16H24O2.C15H22O2.C11H18O2.C8H10O4.C7H10.C4H2O3/c1-10(2)15(18)19-16(3-4-17)13-6-11-5-12(8-13)9-14(16)7-11;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-5(2)7(9)12-6-3-4-11-8(6)10;1-2-7-4-3-6(1)5-7;5-3-1-2-4(6)7-3/h11-14H,1,3,5-9H2,2H3;11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;2,4-8H2,1,3H3;6H,1,3-4H2,2H3;1-2,6-7H,3-5H2;1-2H
• InChIKey: SNBHMVDJOASYJV-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 224.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.69
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

The IUPAC name of bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 160881307) is bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.

What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

The canonical SMILES for bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is C1=CC2CCC1C2.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC#N)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1CCOC1=O.O=C1C=CC(=O)O1.

What is the InChIKey of bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

The InChIKey is SNBHMVDJOASYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C16H24O2.C15H22O2.C11H18O2.C8H10O4.C7H10.C4H2O3/c1-10(2)15(18)19-16(3-4-17)13-6-11-5-12(8-13)9-14(16)7-11;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-5(2)7(9)12-6-3-4-11-8(6)10;1-2-7-4-3-6(1)5-7;5-3-1-2-4(6)7-3/h11-14H,1,3,5-9H2,2H3;11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;2,4-8H2,1,3H3;6H,1,3-4H2,2H3;1-2,6-7H,3-5H2;1-2H.

What are the key properties of bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?

bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 1286.69 g/mol, XLogP of 15.09, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 160881307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).