tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate

C110H200O25 — CID 160940720

About tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate

tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate (PubChem CID 160940720) has the molecular formula C110H200O25 and a molecular weight of 1922.78 g/mol. Its IUPAC name is tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
• PubChem CID: 160940720
• Molecular Formula: C110H200O25
• Molecular Weight: 1922.78 g/mol
• Exact Mass: 1921.44
• IUPAC Name: tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CC(=O)OC(C)(C)C.CC1C(=O)OC(=O)C1C.CC1C(C)C2CC1C1COC(=O)C21.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C18H28O2.C16H26O4.C14H24O2.C13H18O4.C11H16O2.C10H16O4.C6H8O3.2C6H12O2.10CH4/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-5-6(2)8-3-7(5)9-4-13-11(12)10(8)9;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-4(2)6(8)9-5(3)7;1-5(7)8-6(2,3)4;1-4-6(2,3)5(7)8;;;;;;;;;;/h10-16H,4-9H2,1-3H3;11,18-19H,4-10H2,1-3H3;8-12H,6-7H2,1-5H3;6-11H,3-5H2,1-2H3;5-10H,3-4H2,1-2H3;7H,4-6H2,1-3H3;3-4H,1-2H3;1-4H3;4H2,1-3H3,(H,7,8);10*1H4
• InChIKey: SULZAUJRICWPOD-UHFFFAOYSA-N
• XLogP: 23.52
• TPSA: 357.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.78
LogP ≤ 5	23.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?

The IUPAC name of tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate (CID 160940720) is tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate.

What is the SMILES notation for tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?

The canonical SMILES for tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CC(=O)OC(C)(C)C.CC1C(=O)OC(=O)C1C.CC1C(C)C2CC1C1COC(=O)C21.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?

The InChIKey is SULZAUJRICWPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C16H26O4.C14H24O2.C13H18O4.C11H16O2.C10H16O4.C6H8O3.2C6H12O2.10CH4/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-5-6(2)8-3-7(5)9-4-13-11(12)10(8)9;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-4(2)6(8)9-5(3)7;1-5(7)8-6(2,3)4;1-4-6(2,3)5(7)8;;;;;;;;;;/h10-16H,4-9H2,1-3H3;11,18-19H,4-10H2,1-3H3;8-12H,6-7H2,1-5H3;6-11H,3-5H2,1-2H3;5-10H,3-4H2,1-2H3;7H,4-6H2,1-3H3;3-4H,1-2H3;1-4H3;4H2,1-3H3,(H,7,8);10*1H4.

What are the key properties of tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?

tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate has a molecular weight of 1922.78 g/mol, XLogP of 23.52, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl acetate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,4-dimethyloxolane-2,5-dione;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160940720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).