bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate

C169H264N2O30 — CID 162166561

About bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate

bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate (PubChem CID 162166561) has the molecular formula C169H264N2O30 and a molecular weight of 2803.95 g/mol. Its IUPAC name is bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate.

Molecular Properties

• Compound Name: bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
• PubChem CID: 162166561
• Molecular Formula: C169H264N2O30
• Molecular Weight: 2803.95 g/mol
• Exact Mass: 2801.92
• IUPAC Name: bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.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)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)C(=O)OC.CCC(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.N#CC1CC2CCC1C2.N#CC1CC2CCC1C2
• InChI: InChI=1S/2C20H30O3.2C19H28O3.C16H26O4.C16H26O3.C15H24O4.C15H24O3.2C8H11N.C7H14O2.C6H12O2/c1-4-18(2,3)17(21)23-20-10-12-5-13-15(20)7-11-8-16(20)14(6-12)19(13,22)9-11;1-4-18(2,3)17(21)23-20-8-14-11-5-19(22)6-12(14)16(10-20)13(7-19)15(11)9-20;1-3-10(2)17(20)22-19-9-12-4-13-15(19)6-11-7-16(19)14(5-12)18(13,21)8-11;1-3-10(2)17(20)22-19-7-14-11-4-18(21)5-12(14)16(9-19)13(6-18)15(11)8-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)12(16)19-15-6-11-4-13(17,8-15)7-14(18,5-11)9-15;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;2*9-5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4;1-4-5(2)6(7)8-3/h2*11-16,22H,4-10H2,1-3H3;2*10-16,21H,3-9H2,1-2H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-11,17-18H,3-9H2,1-2H3;10-12,17H,3-9H2,1-2H3;2*6-8H,1-4H2;5H2,1-4H3;5H,4H2,1-3H3
• InChIKey: ZNFCQPOEPFJRIF-UHFFFAOYSA-N
• XLogP: 29.73
• TPSA: 512.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2803.95
LogP ≤ 5	29.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?

The IUPAC name of bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate (CID 162166561) is bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate.

What is the SMILES notation for bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?

The canonical SMILES for bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.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)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)C(=O)OC.CCC(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.N#CC1CC2CCC1C2.N#CC1CC2CCC1C2.

What is the InChIKey of bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?

The InChIKey is ZNFCQPOEPFJRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H30O3.2C19H28O3.C16H26O4.C16H26O3.C15H24O4.C15H24O3.2C8H11N.C7H14O2.C6H12O2/c1-4-18(2,3)17(21)23-20-10-12-5-13-15(20)7-11-8-16(20)14(6-12)19(13,22)9-11;1-4-18(2,3)17(21)23-20-8-14-11-5-19(22)6-12(14)16(10-20)13(7-19)15(11)9-20;1-3-10(2)17(20)22-19-9-12-4-13-15(19)6-11-7-16(19)14(5-12)18(13,21)8-11;1-3-10(2)17(20)22-19-7-14-11-4-18(21)5-12(14)16(9-19)13(6-18)15(11)8-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)12(16)19-15-6-11-4-13(17,8-15)7-14(18,5-11)9-15;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;2*9-5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4;1-4-5(2)6(7)8-3/h2*11-16,22H,4-10H2,1-3H3;2*10-16,21H,3-9H2,1-2H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-11,17-18H,3-9H2,1-2H3;10-12,17H,3-9H2,1-2H3;2*6-8H,1-4H2;5H2,1-4H3;5H,4H2,1-3H3.

What are the key properties of bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?

bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate has a molecular weight of 2803.95 g/mol, XLogP of 29.73, 28 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bicyclo[2.2.1]heptane-2-carbonitrile);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate is sourced from PubChem (CID 162166561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).