acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate

C162H282O50 — CID 158235206

About acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate

acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 158235206) has the molecular formula C162H282O50 and a molecular weight of 3029.99 g/mol. Its IUPAC name is acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate
• PubChem CID: 158235206
• Molecular Formula: C162H282O50
• Molecular Weight: 3029.99 g/mol
• Exact Mass: 3027.95
• IUPAC Name: acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CCC1CC2.CCC(C)(C)C(=O)OCC(=O)O.CCC(C)(C)C(=O)OCC(C)C(=O)O.CCC(C)(C)C(=O)OCC1CCC(CC(=O)O)CC1.CCC(C)(C)C(=O)OCC1CCCCC1.CCC(C)(C)C(=O)OCCC(=O)O.CCC(C)(C)C(=O)OCCCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2
• InChI: InChI=1S/C20H30O6.C16H26O2.C15H26O4.2C14H24O2.2C13H24O2.3C10H18O4.C9H16O4.C8H14O4.5C2H4O2/c1-4-18(2,3)16(23)25-5-6-26-17(24)20-10-13-7-14(11-20)9-19(8-13,12-20)15(21)22;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-15(2,3)14(18)19-10-12-7-5-11(6-8-12)9-13(16)17;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10;1-4-14(2,3)13(15)16-12-9-10-5-7-11(12)8-6-10;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-10(3,4)9(13)14-6-7(2)8(11)12;1-5-10(3,4)9(13)14-7(2)6-8(11)12;1-4-10(2,3)9(13)14-7-5-6-8(11)12;1-4-9(2,3)8(12)13-6-5-7(10)11;1-4-8(2,3)7(11)12-5-6(9)10;5*1-2(3)4/h13-14H,4-12H2,1-3H3,(H,21,22);11-13H,4-10H2,1-3H3;11-12H,4-10H2,1-3H3,(H,16,17);10-11H,5-9H2,1-4H3;10-12H,4-9H2,1-3H3;5-10H2,1-4H3;11H,4-10H2,1-3H3;2*7H,5-6H2,1-4H3,(H,11,12);4-7H2,1-3H3,(H,11,12);4-6H2,1-3H3,(H,10,11);4-5H2,1-3H3,(H,9,10);5*1H3,(H,3,4)
• InChIKey: AVVQIZSJMYXFMT-UHFFFAOYSA-N
• XLogP: 32.98
• TPSA: 789.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 54
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3029.99
LogP ≤ 5	32.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The IUPAC name of acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate (CID 158235206) is acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

What is the SMILES notation for acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The canonical SMILES for acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CCC1CC2.CCC(C)(C)C(=O)OCC(=O)O.CCC(C)(C)C(=O)OCC(C)C(=O)O.CCC(C)(C)C(=O)OCC1CCC(CC(=O)O)CC1.CCC(C)(C)C(=O)OCC1CCCCC1.CCC(C)(C)C(=O)OCCC(=O)O.CCC(C)(C)C(=O)OCCCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2.

What is the InChIKey of acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The InChIKey is AVVQIZSJMYXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6.C16H26O2.C15H26O4.2C14H24O2.2C13H24O2.3C10H18O4.C9H16O4.C8H14O4.5C2H4O2/c1-4-18(2,3)16(23)25-5-6-26-17(24)20-10-13-7-14(11-20)9-19(8-13,12-20)15(21)22;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-15(2,3)14(18)19-10-12-7-5-11(6-8-12)9-13(16)17;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10;1-4-14(2,3)13(15)16-12-9-10-5-7-11(12)8-6-10;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-10(3,4)9(13)14-6-7(2)8(11)12;1-5-10(3,4)9(13)14-7(2)6-8(11)12;1-4-10(2,3)9(13)14-7-5-6-8(11)12;1-4-9(2,3)8(12)13-6-5-7(10)11;1-4-8(2,3)7(11)12-5-6(9)10;5*1-2(3)4/h13-14H,4-12H2,1-3H3,(H,21,22);11-13H,4-10H2,1-3H3;11-12H,4-10H2,1-3H3,(H,16,17);10-11H,5-9H2,1-4H3;10-12H,4-9H2,1-3H3;5-10H2,1-4H3;11H,4-10H2,1-3H3;2*7H,5-6H2,1-4H3,(H,11,12);4-7H2,1-3H3,(H,11,12);4-6H2,1-3H3,(H,10,11);4-5H2,1-3H3,(H,9,10);5*1H3,(H,3,4).

What are the key properties of acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 3029.99 g/mol, XLogP of 32.98, 54 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.2]octanyl 2,2-dimethylbutanoate;cyclohexylmethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;3-(2,2-dimethylbutanoyloxy)butanoic acid;4-(2,2-dimethylbutanoyloxy)butanoic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]adamantane-1-carboxylic acid;2-[4-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]acetic acid;3-(2,2-dimethylbutanoyloxy)-2-methylpropanoic acid;3-(2,2-dimethylbutanoyloxy)propanoic acid;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158235206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).