2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate

C139H250O12 — CID 160667369

About 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate

2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate (PubChem CID 160667369) has the molecular formula C139H250O12 and a molecular weight of 2113.52 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate.

Molecular Properties

• Compound Name: 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
• PubChem CID: 160667369
• Molecular Formula: C139H250O12
• Molecular Weight: 2113.52 g/mol
• Exact Mass: 2111.90
• IUPAC Name: 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
• SMILES: CC(CC(=O)OCCC(C)CC(C)(C)CC(C)(C)C)CC(C)(C)C.CC(CC(C)(C)C)CC1(C)CC2CCC1(C)C2(C)C.CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.CC1C2CCC(C2)C1CC1(C)C2CCC(C2)C1C.CC1[C@H]2CC[C@@H]([C@H]1OC(=O)C1CC3CCC1C3)C2(C)C.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCCCCCCOC(=O)C1CC2CCC1C2.CCCCCCOC(=O)C1CC2CCC1C2
• InChI: InChI=1S/C22H44O2.C19H36.C18H28O2.C18H36O2.C18H30.2C15H26O2.C14H24O2/c1-17(15-22(9,10)16-21(6,7)8)11-12-24-19(23)13-18(2)14-20(3,4)5;1-14(11-16(2,3)4)12-18(7)13-15-9-10-19(18,8)17(15,5)6;1-10-14-6-7-15(18(14,2)3)16(10)20-17(19)13-9-11-4-5-12(13)8-11;1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8;1-11-13-4-5-15(8-13)17(11)10-18(3)12(2)14-6-7-16(18)9-14;1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;1-2-3-4-5-6-9-17-15(16)14-11-12-7-8-13(14)10-12;1-2-3-4-5-8-16-14(15)13-10-11-6-7-12(13)9-11/h17-18H,11-16H2,1-10H3;14-15H,9-13H2,1-8H3;10-16H,4-9H2,1-3H3;14-15H,9-13H2,1-8H3;11-17H,4-10H2,1-3H3;10-12H,6-9H2,1-5H3;12-14H,2-11H2,1H3;11-13H,2-10H2,1H3/t;;10?,11?,12?,13?,14-,15+,16+;;;;;/m..1...../s1
• InChIKey: RMMCYNPCPQKMFY-XVBZTSJYSA-N
• XLogP: 39.07
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.52
LogP ≤ 5	39.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate?

The IUPAC name of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate (CID 160667369) is 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate.

What is the SMILES notation for 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate?

The canonical SMILES for 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate is CC(CC(=O)OCCC(C)CC(C)(C)CC(C)(C)C)CC(C)(C)C.CC(CC(C)(C)C)CC1(C)CC2CCC1(C)C2(C)C.CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.CC1C2CCC(C2)C1CC1(C)C2CCC(C2)C1C.CC1[C@H]2CC[C@@H]([C@H]1OC(=O)C1CC3CCC1C3)C2(C)C.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCCCCCCOC(=O)C1CC2CCC1C2.CCCCCCOC(=O)C1CC2CCC1C2.

What is the InChIKey of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate?

The InChIKey is RMMCYNPCPQKMFY-XVBZTSJYSA-N. The full InChI is InChI=1S/C22H44O2.C19H36.C18H28O2.C18H36O2.C18H30.2C15H26O2.C14H24O2/c1-17(15-22(9,10)16-21(6,7)8)11-12-24-19(23)13-18(2)14-20(3,4)5;1-14(11-16(2,3)4)12-18(7)13-15-9-10-19(18,8)17(15,5)6;1-10-14-6-7-15(18(14,2)3)16(10)20-17(19)13-9-11-4-5-12(13)8-11;1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8;1-11-13-4-5-15(8-13)17(11)10-18(3)12(2)14-6-7-16(18)9-14;1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;1-2-3-4-5-6-9-17-15(16)14-11-12-7-8-13(14)10-12;1-2-3-4-5-8-16-14(15)13-10-11-6-7-12(13)9-11/h17-18H,11-16H2,1-10H3;14-15H,9-13H2,1-8H3;10-16H,4-9H2,1-3H3;14-15H,9-13H2,1-8H3;11-17H,4-10H2,1-3H3;10-12H,6-9H2,1-5H3;12-14H,2-11H2,1H3;11-13H,2-10H2,1H3/t;;10?,11?,12?,13?,14-,15+,16+;;;;;/m..1...../s1.

What are the key properties of 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate?

2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate has a molecular weight of 2113.52 g/mol, XLogP of 39.07, 39 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]bicyclo[2.2.1]heptane;heptyl bicyclo[2.2.1]heptane-2-carboxylate;hexyl bicyclo[2.2.1]heptane-2-carboxylate;3,5,5,7,7-pentamethyloctyl 3,5,5-trimethylhexanoate;1,2,7,7-tetramethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane;[(1R,2S,4R)-3,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 160667369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).