2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

C78H152O9 — CID 159267701

About 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 159267701) has the molecular formula C78H152O9 and a molecular weight of 1234.06 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
• PubChem CID: 159267701
• Molecular Formula: C78H152O9
• Molecular Weight: 1234.06 g/mol
• Exact Mass: 1233.14
• IUPAC Name: 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C(C)C)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1
• InChI: InChI=1S/C21H34O2.C20H32O3.C15H28O2.C14H26O2.8CH4/c1-6-20(4,5)19(22)23-21(12(2)3)11-15-10-16(21)18-14-8-7-13(9-14)17(15)18;1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;;;;;;;;/h12-18H,6-11H2,1-5H3;11-18H,5-10H2,1-4H3;12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;8*1H4
• InChIKey: KXHVAFJKKHCCDR-UHFFFAOYSA-N
• XLogP: 22.81
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1234.06
LogP ≤ 5	22.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (CID 159267701) is 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C(C)C)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.

What is the InChIKey of 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The InChIKey is KXHVAFJKKHCCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2.C20H32O3.C15H28O2.C14H26O2.8CH4/c1-6-20(4,5)19(22)23-21(12(2)3)11-15-10-16(21)18-14-8-7-13(9-14)17(15)18;1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;;;;;;;;/h12-18H,6-11H2,1-5H3;11-18H,5-10H2,1-4H3;12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;8*1H4.

What are the key properties of 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 1234.06 g/mol, XLogP of 22.81, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159267701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).