(4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C105H170O30 — CID 165015248

About (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

(4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 165015248) has the molecular formula C105H170O30 and a molecular weight of 1912.48 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 165015248
• Molecular Formula: C105H170O30
• Molecular Weight: 1912.48 g/mol
• Exact Mass: 1911.18
• IUPAC Name: (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCCCC1.CCC(C)(C)C(=O)OC(OC(C)C)C(C)C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)O.CCC(C)c1ccc(OC(C)=O)cc1.CCOC(OC(=O)C12CC3CC1C(OC2=O)C3OC(=O)COC(=O)C(C)(C)CC)C(CC)(CC)CC
• InChI: InChI=1S/C27H42O9.C18H34O3.C14H20O4.C13H18O5.C13H26O3.C12H16O2.C8H14O4/c1-8-25(6,7)21(29)33-15-18(28)34-19-16-13-17-20(19)35-22(30)27(17,14-16)23(31)36-24(32-12-5)26(9-2,10-3)11-4;1-7-18(5,6)16(19)21-15(13-17(2,3)4)20-14-11-9-8-10-12-14;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-8-13(6,7)12(14)16-11(9(2)3)15-10(4)5;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;1-4-8(2,3)7(11)12-5-6(9)10/h16-17,19-20,24H,8-15H2,1-7H3;14-15H,7-13H2,1-6H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;9-11H,8H2,1-7H3;5-9H,4H2,1-3H3;4-5H2,1-3H3,(H,9,10)
• InChIKey: KHUVZOLKRMCJAU-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 389.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.48
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 165015248) is (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCCCC1.CCC(C)(C)C(=O)OC(OC(C)C)C(C)C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)O.CCC(C)c1ccc(OC(C)=O)cc1.CCOC(OC(=O)C12CC3CC1C(OC2=O)C3OC(=O)COC(=O)C(C)(C)CC)C(CC)(CC)CC.

What is the InChIKey of (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is KHUVZOLKRMCJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O9.C18H34O3.C14H20O4.C13H18O5.C13H26O3.C12H16O2.C8H14O4/c1-8-25(6,7)21(29)33-15-18(28)34-19-16-13-17-20(19)35-22(30)27(17,14-16)23(31)36-24(32-12-5)26(9-2,10-3)11-4;1-7-18(5,6)16(19)21-15(13-17(2,3)4)20-14-11-9-8-10-12-14;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-8-13(6,7)12(14)16-11(9(2)3)15-10(4)5;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;1-4-8(2,3)7(11)12-5-6(9)10/h16-17,19-20,24H,8-15H2,1-7H3;14-15H,7-13H2,1-6H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;9-11H,8H2,1-7H3;5-9H,4H2,1-3H3;4-5H2,1-3H3,(H,9,10).

What are the key properties of (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

(4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1912.48 g/mol, XLogP of 19.54, 38 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 165015248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).