2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate

C170H281O43-5 — CID 160773980

About 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate

2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate (PubChem CID 160773980) has the molecular formula C170H281O43-5 and a molecular weight of 3013.08 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate.

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate
• PubChem CID: 160773980
• Molecular Formula: C170H281O43-5
• Molecular Weight: 3013.08 g/mol
• Exact Mass: 3010.98
• IUPAC Name: 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate
• SMILES: C=C(C)C(=O)OC1CC2CCC1C2.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)[O-].C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)[O-].C=C(C)C(=O)OCC1C2CC3C1OC(=O)C3C2C(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)C1=CCCCC1
• InChI: InChI=1S/C21H42O2.C20H40O2.C19H38O2.C18H36O2.C17H34O2.C15H16O8.C14H14O9.C14H16O6.C11H16O2.C10H16O2.C7H10O2.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-5(2)14(19)21-4-8(16)22-11-6-3-7-10(9(6)13(17)18)15(20)23-12(7)11;1-4(2)13(18)20-3-5(15)21-10-8-6(12(16)17)7-9(22-8)11(10)23-14(7)19;1-5(2)13(17)19-4-8-6-3-7-10(9(6)12(15)16)14(18)20-11(7)8;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-8(2)10(11)12-9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4/h2-20H2,1H3,(H,22,23);2-19H2,1H3,(H,21,22);2-18H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19);6-7,9-12H,1,3-4H2,2H3,(H,17,18);6-11H,1,3H2,2H3,(H,16,17);6-11H,1,3-4H2,2H3,(H,15,16);8-10H,1,3-6H2,2H3;9H,1,3-7H2,2H3;4H,1-3,5H2,(H,8,9);2*1H3,(H,3,4)/p-5
• InChIKey: HPRDBMFGCHGAJQ-UHFFFAOYSA-I
• XLogP: 32.99
• TPSA: 696.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 104
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3013.08
LogP ≤ 5	32.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

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-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate?

The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate (CID 160773980) is 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate.

What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate?

The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate is C=C(C)C(=O)OC1CC2CCC1C2.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)[O-].C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)[O-].C=C(C)C(=O)OCC1C2CC3C1OC(=O)C3C2C(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)C1=CCCCC1.

What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate?

The InChIKey is HPRDBMFGCHGAJQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H42O2.C20H40O2.C19H38O2.C18H36O2.C17H34O2.C15H16O8.C14H14O9.C14H16O6.C11H16O2.C10H16O2.C7H10O2.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-5(2)14(19)21-4-8(16)22-11-6-3-7-10(9(6)13(17)18)15(20)23-12(7)11;1-4(2)13(18)20-3-5(15)21-10-8-6(12(16)17)7-9(22-8)11(10)23-14(7)19;1-5(2)13(17)19-4-8-6-3-7-10(9(6)12(15)16)14(18)20-11(7)8;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-8(2)10(11)12-9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4/h2-20H2,1H3,(H,22,23);2-19H2,1H3,(H,21,22);2-18H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19);6-7,9-12H,1,3-4H2,2H3,(H,17,18);6-11H,1,3H2,2H3,(H,16,17);6-11H,1,3-4H2,2H3,(H,15,16);8-10H,1,3-6H2,2H3;9H,1,3-7H2,2H3;4H,1-3,5H2,(H,8,9);2*1H3,(H,3,4)/p-5.

What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate?

2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate has a molecular weight of 3013.08 g/mol, XLogP of 32.99, 104 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexene-1-carboxylic acid;cyclohexyl 2-methylprop-2-enoate;henicosanoic acid;heptadecanoic acid;icosanoic acid;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2-methylprop-2-enoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;nonadecanoic acid;octadecanoic acid;diacetate is sourced from PubChem (CID 160773980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).