(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate

C73H106F12O22 — CID 159040922

About (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 159040922) has the molecular formula C73H106F12O22 and a molecular weight of 1563.60 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 159040922
• Molecular Formula: C73H106F12O22
• Molecular Weight: 1563.60 g/mol
• Exact Mass: 1562.70
• IUPAC Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/2C22H26F6O9.C16H30O2.C13H24O2/c2*1-4-19(2,3)18(31)34-12-10-11(32-15(12)30)13-16(33-10)37-20(36-13)7-5-9(6-8-20)14(29)35-17(21(23,24)25)22(26,27)28;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h2*9-13,16-17H,4-8H2,1-3H3;12-13H,7-11H2,1-6H3;5-10H2,1-4H3
• InChIKey: JWAVHOCLPVWURT-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 265.78 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.60
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate (CID 159040922) is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

The InChIKey is JWAVHOCLPVWURT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26F6O9.C16H30O2.C13H24O2/c2*1-4-19(2,3)18(31)34-12-10-11(32-15(12)30)13-16(33-10)37-20(36-13)7-5-9(6-8-20)14(29)35-17(21(23,24)25)22(26,27)28;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h2*9-13,16-17H,4-8H2,1-3H3;12-13H,7-11H2,1-6H3;5-10H2,1-4H3.

What are the key properties of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1563.60 g/mol, XLogP of 14.91, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 159040922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).