acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

C110H150F6O53S — CID 158194997

About acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 158194997) has the molecular formula C110H150F6O53S and a molecular weight of 2466.41 g/mol. Its IUPAC name is acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 158194997
• Molecular Formula: C110H150F6O53S
• Molecular Weight: 2466.41 g/mol
• Exact Mass: 2464.87
• IUPAC Name: acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: CC(=O)O.CC(=O)OCC(=O)O.CC12CCC(C(=O)O)(OC1=O)C2(C)C.COCC(=O)O.COCCC(=O)O.CSCC(=O)O.O=C(O)C1(O)CCCCC1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)CCO.O=C(O)CO.O=C(O)COC(=O)C(F)(F)F.O=C(O)COC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)COC(=O)c1ccccc1.O=C(O)COC(F)(F)F.O=C(O)COC12CC3CC(CC(C3)C1)C2.O=C(O)COc1ccc2ccccc2c1.O=C(O)COc1ccccc1
• InChI: InChI=1S/C13H18O4.C12H18O3.C12H10O3.C11H16O2.C10H14O4.C9H8O4.C8H8O3.C7H12O3.C4H3F3O4.C4H6O4.C4H8O3.C3H3F3O3.2C3H6O3.C3H6O2S.C2H4O3.C2H4O2/c14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13;10-8(11)6-13-9(12)7-4-2-1-3-5-7;9-8(10)6-11-7-4-2-1-3-5-7;8-6(9)7(10)4-2-1-3-5-7;5-4(6,7)3(10)11-1-2(8)9;1-3(5)8-2-4(6)7;1-7-3-2-4(5)6;4-3(5,6)9-1-2(7)8;1-6-2-3(4)5;4-2-1-3(5)6;1-6-2-3(4)5;3-1-2(4)5;1-2(3)4/h8-10H,1-7H2,(H,14,15);8-10H,1-7H2,(H,13,14);1-7H,8H2,(H,13,14);7-9H,1-6H2,(H,12,13);4-5H2,1-3H3,(H,11,12);1-5H,6H2,(H,10,11);1-5H,6H2,(H,9,10);10H,1-5H2,(H,8,9);1H2,(H,8,9);2H2,1H3,(H,6,7);2-3H2,1H3,(H,5,6);1H2,(H,7,8);2H2,1H3,(H,4,5);4H,1-2H2,(H,5,6);2H2,1H3,(H,4,5);3H,1H2,(H,4,5);1H3,(H,3,4)
• InChIKey: IDGNTDKFMUHBBK-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 881.67 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.41
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid (CID 158194997) is acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid is CC(=O)O.CC(=O)OCC(=O)O.CC12CCC(C(=O)O)(OC1=O)C2(C)C.COCC(=O)O.COCCC(=O)O.CSCC(=O)O.O=C(O)C1(O)CCCCC1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)CCO.O=C(O)CO.O=C(O)COC(=O)C(F)(F)F.O=C(O)COC(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)COC(=O)c1ccccc1.O=C(O)COC(F)(F)F.O=C(O)COC12CC3CC(CC(C3)C1)C2.O=C(O)COc1ccc2ccccc2c1.O=C(O)COc1ccccc1.

What is the InChIKey of acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is IDGNTDKFMUHBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.C12H18O3.C12H10O3.C11H16O2.C10H14O4.C9H8O4.C8H8O3.C7H12O3.C4H3F3O4.C4H6O4.C4H8O3.C3H3F3O3.2C3H6O3.C3H6O2S.C2H4O3.C2H4O2/c14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13;10-8(11)6-13-9(12)7-4-2-1-3-5-7;9-8(10)6-11-7-4-2-1-3-5-7;8-6(9)7(10)4-2-1-3-5-7;5-4(6,7)3(10)11-1-2(8)9;1-3(5)8-2-4(6)7;1-7-3-2-4(5)6;4-3(5,6)9-1-2(7)8;1-6-2-3(4)5;4-2-1-3(5)6;1-6-2-3(4)5;3-1-2(4)5;1-2(3)4/h8-10H,1-7H2,(H,14,15);8-10H,1-7H2,(H,13,14);1-7H,8H2,(H,13,14);7-9H,1-6H2,(H,12,13);4-5H2,1-3H3,(H,11,12);1-5H,6H2,(H,10,11);1-5H,6H2,(H,9,10);10H,1-5H2,(H,8,9);1H2,(H,8,9);2H2,1H3,(H,6,7);2-3H2,1H3,(H,5,6);1H2,(H,7,8);2H2,1H3,(H,4,5);4H,1-2H2,(H,5,6);2H2,1H3,(H,4,5);3H,1H2,(H,4,5);1H3,(H,3,4).

What are the key properties of acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid?

acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 2466.41 g/mol, XLogP of 11.80, 34 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-acetyloxyacetic acid;2-(adamantane-1-carbonyloxy)acetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;2-benzoyloxyacetic acid;2-hydroxyacetic acid;1-hydroxycyclohexane-1-carboxylic acid;3-hydroxypropanoic acid;2-methoxyacetic acid;3-methoxypropanoic acid;2-methylsulfanylacetic acid;2-naphthalen-2-yloxyacetic acid;2-phenoxyacetic acid;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 158194997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).