Question 1

What is the IUPAC name of acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate?

Accepted Answer

The IUPAC name of acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate (CID 158481132) is acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate.

Question 2

What is the SMILES notation for acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate?

Accepted Answer

The canonical SMILES for acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC1(C(=O)O)CC2CCC1C2.CC1CCCCC1C(=O)O.CCC(C)(C(=O)O)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CCC3CCC(CC3C1)C2.CCC(C)(C)C(=O)OC12CCC3CCC(CC3C1)C2CC(=O)O.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCCOC(=O)C1CCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC=O.CCC(C)(CC(=O)O)C(=O)O.CCC(C)(F)C(=O)O.CCC(C)C(=O)O.CCC(C)CC(=O)O.CCC(C)CCC(=O)O.CCC(C)OCCC(=O)O.CCC(C)OCCCC(=O)O.

Question 3

What is the InChIKey of acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate?

Accepted Answer

The InChIKey is KXCZBORXDSLRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4.C18H28O2.C17H28O2.C16H26O2.C15H24O6.C13H22O2.C12H22O2.C9H16O4.C9H14O2.C8H16O3.C8H14O2.C7H12O4.C7H14O3.2C7H14O2.C6H9F3O2.2C6H12O2.C5H9FO2.C5H10O2.5C2H4O2/c1-4-18(2,3)17(22)23-19-8-7-12-5-6-13(9-14(12)11-19)15(19)10-16(20)21;1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-16(2,3)15(18)19-17-8-7-13-6-5-12(10-17)9-14(13)11-17;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-15(2,3)14(19)21-9-8-20-13(18)11-7-5-6-10(11)12(16)17;1-4-13(2,3)12(14)15-11-8-9-5-6-10(11)7-9;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-9(2,3)8(11)13-6-5-12-7-10;1-9(8(10)11)5-6-2-3-7(9)4-6;1-3-7(2)11-6-4-5-8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-3-7(2,6(10)11)4-5(8)9;1-3-6(2)10-5-4-7(8)9;1-5-7(2,3)6(8)9-4;1-3-6(2)4-5-7(8)9;1-3-5(2,4(10)11)6(7,8)9;1-4-6(2,3)5(7)8;1-3-5(2)4-6(7)8;1-3-5(2,6)4(7)8;1-3-4(2)5(6)7;5*1-2(3)4/h12-15H,4-11H2,1-3H3,(H,20,21);10-16H,4-9H2,1-3H3;12-14H,4-11H2,1-3H3;10-14H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3,(H,16,17);9-11H,4-8H2,1-3H3;10H,4-9H2,1-3H3;7H,4-6H2,1-3H3;6-7H,2-5H2,1H3,(H,10,11);7H,3-6H2,1-2H3,(H,9,10);6-7H,2-5H2,1H3,(H,9,10);3-4H2,1-2H3,(H,8,9)(H,10,11);6H,3-5H2,1-2H3,(H,8,9);5H2,1-4H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3,(H,10,11);4H2,1-3H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);3H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);5*1H3,(H,3,4).

Question 4

What are the key properties of acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate?

Accepted Answer

acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate has a molecular weight of 3959.17 g/mol, XLogP of 44.82, 67 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158481132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate
PubChem CID	158481132
Molecular Formula	C210H366F4O62
Molecular Weight	3959.17 g/mol
Exact Mass	3956.54
IUPAC Name	acetic acid;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;4-butan-2-yloxybutanoic acid;3-butan-2-yloxypropanoic acid;cyclohexyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclopentane-1-carboxylic acid;2-[1-(2,2-dimethylbutanoyloxy)-11-tricyclo[5.3.1.04,9]undecanyl]acetic acid;2-ethyl-2-methylbutanedioic acid;2-fluoro-2-methylbutanoic acid;2-formyloxyethyl 2,2-dimethylbutanoate;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;2-methylbutanoic acid;2-methylcyclohexane-1-carboxylic acid;methyl 2,2-dimethylbutanoate;4-methylhexanoic acid;3-methylpentanoic acid;2-methyl-2-(trifluoromethyl)butanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1-tricyclo[5.3.1.04,9]undecanyl 2,2-dimethylbutanoate
SMILES	CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC1(C(=O)O)CC2CCC1C2.CC1CCCCC1C(=O)O.CCC(C)(C(=O)O)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CCC3CCC(CC3C1)C2.CCC(C)(C)C(=O)OC12CCC3CCC(CC3C1)C2CC(=O)O.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCCOC(=O)C1CCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC=O.CCC(C)(CC(=O)O)C(=O)O.CCC(C)(F)C(=O)O.CCC(C)C(=O)O.CCC(C)CC(=O)O.CCC(C)CCC(=O)O.CCC(C)OCCC(=O)O.CCC(C)OCCCC(=O)O
InChI	InChI=1S/C19H30O4.C18H28O2.C17H28O2.C16H26O2.C15H24O6.C13H22O2.C12H22O2.C9H16O4.C9H14O2.C8H16O3.C8H14O2.C7H12O4.C7H14O3.2C7H14O2.C6H9F3O2.2C6H12O2.C5H9FO2.C5H10O2.5C2H4O2/c1-4-18(2,3)17(22)23-19-8-7-12-5-6-13(9-14(12)11-19)15(19)10-16(20)21;1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-16(2,3)15(18)19-17-8-7-13-6-5-12(10-17)9-14(13)11-17;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-15(2,3)14(19)21-9-8-20-13(18)11-7-5-6-10(11)12(16)17;1-4-13(2,3)12(14)15-11-8-9-5-6-10(11)7-9;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-9(2,3)8(11)13-6-5-12-7-10;1-9(8(10)11)5-6-2-3-7(9)4-6;1-3-7(2)11-6-4-5-8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-3-7(2,6(10)11)4-5(8)9;1-3-6(2)10-5-4-7(8)9;1-5-7(2,3)6(8)9-4;1-3-6(2)4-5-7(8)9;1-3-5(2,4(10)11)6(7,8)9;1-4-6(2,3)5(7)8;1-3-5(2)4-6(7)8;1-3-5(2,6)4(7)8;1-3-4(2)5(6)7;51-2(3)4/h12-15H,4-11H2,1-3H3,(H,20,21);10-16H,4-9H2,1-3H3;12-14H,4-11H2,1-3H3;10-14H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3,(H,16,17);9-11H,4-8H2,1-3H3;10H,4-9H2,1-3H3;7H,4-6H2,1-3H3;6-7H,2-5H2,1H3,(H,10,11);7H,3-6H2,1-2H3,(H,9,10);6-7H,2-5H2,1H3,(H,9,10);3-4H2,1-2H3,(H,8,9)(H,10,11);6H,3-5H2,1-2H3,(H,8,9);5H2,1-4H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3,(H,10,11);4H2,1-3H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);3H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);51H3,(H,3,4)
InChIKey	KXCZBORXDSLRQX-UHFFFAOYSA-N
XLogP	44.82
TPSA	1016.46 Å²
H-Bond Donors	19
H-Bond Acceptors	43
Rotatable Bonds	67
Heavy Atoms	276
Complexity	—

Rule	Value
MW ≤ 500	3959.17
LogP ≤ 5	44.82
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	43

Molecular Properties

Lipinski Rule of Five

Related Compounds

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