2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate

C114H208O12 — CID 162139534

About 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate

2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate (PubChem CID 162139534) has the molecular formula C114H208O12 and a molecular weight of 1770.91 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
• PubChem CID: 162139534
• Molecular Formula: C114H208O12
• Molecular Weight: 1770.91 g/mol
• Exact Mass: 1769.57
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate
• SMILES: CC.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2.CCC(C)(C)C(=O)OC1(C)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1
• InChI: InChI=1S/C21H32O2.C21H36O2.C19H30O2.C16H28O2.C13H24O2.C12H22O2.6C2H6/c1-5-20(2,3)19(22)23-21(4)12-9-14-13-6-11-7-16(14)18(21)17(8-11)15(13)10-12;1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2;1-5-18(2,3)17(20)21-19(4)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;6*1-2/h11-18H,5-10H2,1-4H3;14-16H,8-13H2,1-7H3;11-16H,5-10H2,1-4H3;11-13H,6-10H2,1-5H3;5-10H2,1-4H3;5-9H2,1-4H3;6*1-2H3
• InChIKey: ZJSZAUQFLWUZDU-UHFFFAOYSA-N
• XLogP: 32.02
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.91
LogP ≤ 5	32.02
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': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate (CID 162139534) is 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate is CC.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2.CCC(C)(C)C(=O)OC1(C)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?

The InChIKey is ZJSZAUQFLWUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2.C21H36O2.C19H30O2.C16H28O2.C13H24O2.C12H22O2.6C2H6/c1-5-20(2,3)19(22)23-21(4)12-9-14-13-6-11-7-16(14)18(21)17(8-11)15(13)10-12;1-8-18(3,4)17(22)23-20(7)11-12-21-13-16(20)19(5,6)15(21)10-9-14(21)2;1-5-18(2,3)17(20)21-19(4)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;6*1-2/h11-18H,5-10H2,1-4H3;14-16H,8-13H2,1-7H3;11-16H,5-10H2,1-4H3;11-13H,6-10H2,1-5H3;5-10H2,1-4H3;5-9H2,1-4H3;6*1-2H3.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate?

2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate has a molecular weight of 1770.91 g/mol, XLogP of 32.02, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162139534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).