4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate

C51H43N6O30S- — CID 159774010

About 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate

4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate (PubChem CID 159774010) has the molecular formula C51H43N6O30S- and a molecular weight of 1251.98 g/mol. Its IUPAC name is 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate
• PubChem CID: 159774010
• Molecular Formula: C51H43N6O30S-
• Molecular Weight: 1251.98 g/mol
• Exact Mass: 1251.17
• IUPAC Name: 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate
• SMILES: CC(=O)C1=CC=C(C(=O)O)C1.CC(=O)c1cc(C(=O)O)c[nH]1.CC(=O)c1cc(C(=O)O)co1.CC(=O)c1cc(C(=O)O)cs1.CC(=O)c1nc(C(=O)O)co1.CC(=O)c1ncc(C(=O)O)o1.CC(=O)c1nnc(C(=O)O)o1.O=C([O-])c1cc(C(=O)O)on1
• InChI: InChI=1S/C8H8O3.C7H7NO3.C7H6O4.C7H6O3S.2C6H5NO4.C5H4N2O4.C5H3NO5/c1-5(9)6-2-3-7(4-6)8(10)11;1-4(9)6-2-5(3-8-6)7(10)11;2*1-4(8)6-2-5(3-11-6)7(9)10;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-2(8)3-6-7-4(11-3)5(9)10;7-4(8)2-1-3(5(9)10)11-6-2/h2-3H,4H2,1H3,(H,10,11);2-3,8H,1H3,(H,10,11);2*2-3H,1H3,(H,9,10);2*2H,1H3,(H,9,10);1H3,(H,9,10);1H,(H,7,8)(H,9,10)/p-1
• InChIKey: NGMMDHREKQSHCT-UHFFFAOYSA-M
• XLogP: 4.52
• TPSA: 603.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.98
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate?

The IUPAC name of 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate (CID 159774010) is 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate.

What is the SMILES notation for 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate?

The canonical SMILES for 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate is CC(=O)C1=CC=C(C(=O)O)C1.CC(=O)c1cc(C(=O)O)c[nH]1.CC(=O)c1cc(C(=O)O)co1.CC(=O)c1cc(C(=O)O)cs1.CC(=O)c1nc(C(=O)O)co1.CC(=O)c1ncc(C(=O)O)o1.CC(=O)c1nnc(C(=O)O)o1.O=C([O-])c1cc(C(=O)O)on1.

What is the InChIKey of 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate?

The InChIKey is NGMMDHREKQSHCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3.C7H7NO3.C7H6O4.C7H6O3S.2C6H5NO4.C5H4N2O4.C5H3NO5/c1-5(9)6-2-3-7(4-6)8(10)11;1-4(9)6-2-5(3-8-6)7(10)11;2*1-4(8)6-2-5(3-11-6)7(9)10;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-2(8)3-6-7-4(11-3)5(9)10;7-4(8)2-1-3(5(9)10)11-6-2/h2-3H,4H2,1H3,(H,10,11);2-3,8H,1H3,(H,10,11);2*2-3H,1H3,(H,9,10);2*2H,1H3,(H,9,10);1H3,(H,9,10);1H,(H,7,8)(H,9,10)/p-1.

What are the key properties of 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate?

4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate has a molecular weight of 1251.98 g/mol, XLogP of 4.52, 16 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetylthiophene-3-carboxylic acid;5-carboxy-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 159774010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).