benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate

C121H192O24 — CID 158381652

About benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate

benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate (PubChem CID 158381652) has the molecular formula C121H192O24 and a molecular weight of 2030.84 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate
• PubChem CID: 158381652
• Molecular Formula: C121H192O24
• Molecular Weight: 2030.84 g/mol
• Exact Mass: 2029.38
• IUPAC Name: benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCO2)cc1.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCOC(=O)C(C)(C)CC.CCOC(C)Oc1ccc(C(C)CC)cc1
• InChI: InChI=1S/C24H44O6.C16H20O6.C14H20O2.C14H22O2.C14H28O2.C13H18O2.2C10H14O.C6H12O2/c1-6-9-14-20(7-2)19-30-22(26)15-11-10-12-17-28-21(25)16-13-18-29-23(27)24(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-3-11(2)12-6-8-13(9-7-12)16-14-5-4-10-15-14;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-5-7-8-9-10-11-12-16-13(15)14(3,4)6-2;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-6(2,3)5(7)8/h20H,6-19H2,1-5H3;5-8H,4,9-10H2,1-3H3,(H,17,18);6-9,11,14H,3-5,10H2,1-2H3;7-12H,5-6H2,1-4H3;5-12H2,1-4H3;5-9H,4,10H2,1-3H3;2*4-8,11H,3H2,1-2H3;4H2,1-3H3,(H,7,8)
• InChIKey: GVWCCPSMJGZIRO-UHFFFAOYSA-N
• XLogP: 30.62
• TPSA: 336.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 54
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.84
LogP ≤ 5	30.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate?

The IUPAC name of benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate (CID 158381652) is benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate.

What is the SMILES notation for benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate?

The canonical SMILES for benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCO2)cc1.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCOC(=O)C(C)(C)CC.CCOC(C)Oc1ccc(C(C)CC)cc1.

What is the InChIKey of benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate?

The InChIKey is GVWCCPSMJGZIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6.C16H20O6.C14H20O2.C14H22O2.C14H28O2.C13H18O2.2C10H14O.C6H12O2/c1-6-9-14-20(7-2)19-30-22(26)15-11-10-12-17-28-21(25)16-13-18-29-23(27)24(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-3-11(2)12-6-8-13(9-7-12)16-14-5-4-10-15-14;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-5-7-8-9-10-11-12-16-13(15)14(3,4)6-2;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-6(2,3)5(7)8/h20H,6-19H2,1-5H3;5-8H,4,9-10H2,1-3H3,(H,17,18);6-9,11,14H,3-5,10H2,1-2H3;7-12H,5-6H2,1-4H3;5-12H2,1-4H3;5-9H,4,10H2,1-3H3;2*4-8,11H,3H2,1-2H3;4H2,1-3H3,(H,7,8).

What are the key properties of benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate?

benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate has a molecular weight of 2030.84 g/mol, XLogP of 30.62, 54 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxolane;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;octyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158381652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).