4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid

C112H127NO23 — CID 157071533

About 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid

4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid (PubChem CID 157071533) has the molecular formula C112H127NO23 and a molecular weight of 1855.23 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid
• PubChem CID: 157071533
• Molecular Formula: C112H127NO23
• Molecular Weight: 1855.23 g/mol
• Exact Mass: 1853.88
• IUPAC Name: 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid
• SMILES: CC1Oc2cc(C(=O)O)ccc2C1C.CC1c2cccc3c(C(=O)O)ccc(c23)C1C.CCC(C)(C)C(=O)Oc1ccc(C(=O)O)c2ccccc12.CCC(C)(C)C(=O)Oc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)Oc1ccc2cc(C(=O)O)ccc2c1.CCC(C)(C)c1ccc(C(=O)O)nc1.CCC(C)(C)c1ccc2cc(C(=O)O)ccc2c1.CCC(C)(C)c1cccc(C(=O)O)c1
• InChI: InChI=1S/2C17H18O4.C16H18O2.C15H14O2.C13H16O4.C12H16O2.C11H15NO2.C11H12O3/c1-4-17(2,3)16(20)21-14-8-7-11-9-13(15(18)19)6-5-12(11)10-14;1-4-17(2,3)16(20)21-14-10-9-13(15(18)19)11-7-5-6-8-12(11)14;1-4-16(2,3)14-8-7-11-9-13(15(17)18)6-5-12(11)10-14;1-8-9(2)11-6-7-13(15(16)17)12-5-3-4-10(8)14(11)12;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15;1-4-12(2,3)10-7-5-6-9(8-10)11(13)14;1-4-11(2,3)8-5-6-9(10(13)14)12-7-8;1-6-7(2)14-10-5-8(11(12)13)3-4-9(6)10/h2*5-10H,4H2,1-3H3,(H,18,19);5-10H,4H2,1-3H3,(H,17,18);3-9H,1-2H3,(H,16,17);5-8H,4H2,1-3H3,(H,14,15);5-8H,4H2,1-3H3,(H,13,14);5-7H,4H2,1-3H3,(H,13,14);3-7H,1-2H3,(H,12,13)
• InChIKey: ACMJSDHUZOCHGU-UHFFFAOYSA-N
• XLogP: 26.28
• TPSA: 399.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1855.23
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid?

The IUPAC name of 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid (CID 157071533) is 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid.

What is the SMILES notation for 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid?

The canonical SMILES for 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid is CC1Oc2cc(C(=O)O)ccc2C1C.CC1c2cccc3c(C(=O)O)ccc(c23)C1C.CCC(C)(C)C(=O)Oc1ccc(C(=O)O)c2ccccc12.CCC(C)(C)C(=O)Oc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)Oc1ccc2cc(C(=O)O)ccc2c1.CCC(C)(C)c1ccc(C(=O)O)nc1.CCC(C)(C)c1ccc2cc(C(=O)O)ccc2c1.CCC(C)(C)c1cccc(C(=O)O)c1.

What is the InChIKey of 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid?

The InChIKey is ACMJSDHUZOCHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18O4.C16H18O2.C15H14O2.C13H16O4.C12H16O2.C11H15NO2.C11H12O3/c1-4-17(2,3)16(20)21-14-8-7-11-9-13(15(18)19)6-5-12(11)10-14;1-4-17(2,3)16(20)21-14-10-9-13(15(18)19)11-7-5-6-8-12(11)14;1-4-16(2,3)14-8-7-11-9-13(15(17)18)6-5-12(11)10-14;1-8-9(2)11-6-7-13(15(16)17)12-5-3-4-10(8)14(11)12;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15;1-4-12(2,3)10-7-5-6-9(8-10)11(13)14;1-4-11(2,3)8-5-6-9(10(13)14)12-7-8;1-6-7(2)14-10-5-8(11(12)13)3-4-9(6)10/h2*5-10H,4H2,1-3H3,(H,18,19);5-10H,4H2,1-3H3,(H,17,18);3-9H,1-2H3,(H,16,17);5-8H,4H2,1-3H3,(H,14,15);5-8H,4H2,1-3H3,(H,13,14);5-7H,4H2,1-3H3,(H,13,14);3-7H,1-2H3,(H,12,13).

What are the key properties of 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid?

4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid has a molecular weight of 1855.23 g/mol, XLogP of 26.28, 23 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylbutanoyloxy)benzoic acid;4-(2,2-dimethylbutanoyloxy)naphthalene-1-carboxylic acid;6-(2,2-dimethylbutanoyloxy)naphthalene-2-carboxylic acid;1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylic acid;2,3-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid;3-(2-methylbutan-2-yl)benzoic acid;6-(2-methylbutan-2-yl)naphthalene-2-carboxylic acid;5-(2-methylbutan-2-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 157071533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).