1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid

C50H62N6O18 — CID 159143162

About 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid

1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid (PubChem CID 159143162) has the molecular formula C50H62N6O18 and a molecular weight of 1035.07 g/mol. Its IUPAC name is 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid
• PubChem CID: 159143162
• Molecular Formula: C50H62N6O18
• Molecular Weight: 1035.07 g/mol
• Exact Mass: 1034.41
• IUPAC Name: 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid
• SMILES: CC(C)On1cccc1C(=O)O.CCCCOn1cccc1C(=O)O.CCCOn1cccc1C(=O)O.CCOn1cccc1C(=O)O.COn1cccc1C(=O)O.O=C(O)c1cccn1OCc1ccccc1
• InChI: InChI=1S/C12H11NO3.C9H13NO3.2C8H11NO3.C7H9NO3.C6H7NO3/c14-12(15)11-7-4-8-13(11)16-9-10-5-2-1-3-6-10;1-2-3-7-13-10-6-4-5-8(10)9(11)12;1-6(2)12-9-5-3-4-7(9)8(10)11;1-2-6-12-9-5-3-4-7(9)8(10)11;1-2-11-8-5-3-4-6(8)7(9)10;1-10-7-4-2-3-5(7)6(8)9/h1-8H,9H2,(H,14,15);4-6H,2-3,7H2,1H3,(H,11,12);3-6H,1-2H3,(H,10,11);3-5H,2,6H2,1H3,(H,10,11);3-5H,2H2,1H3,(H,9,10);2-4H,1H3,(H,8,9)
• InChIKey: KIIOLEQPDUJKNE-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 308.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.07
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid?

The IUPAC name of 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid (CID 159143162) is 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid.

What is the SMILES notation for 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid?

The canonical SMILES for 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid is CC(C)On1cccc1C(=O)O.CCCCOn1cccc1C(=O)O.CCCOn1cccc1C(=O)O.CCOn1cccc1C(=O)O.COn1cccc1C(=O)O.O=C(O)c1cccn1OCc1ccccc1.

What is the InChIKey of 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid?

The InChIKey is KIIOLEQPDUJKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C9H13NO3.2C8H11NO3.C7H9NO3.C6H7NO3/c14-12(15)11-7-4-8-13(11)16-9-10-5-2-1-3-6-10;1-2-3-7-13-10-6-4-5-8(10)9(11)12;1-6(2)12-9-5-3-4-7(9)8(10)11;1-2-6-12-9-5-3-4-7(9)8(10)11;1-2-11-8-5-3-4-6(8)7(9)10;1-10-7-4-2-3-5(7)6(8)9/h1-8H,9H2,(H,14,15);4-6H,2-3,7H2,1H3,(H,11,12);3-6H,1-2H3,(H,10,11);3-5H,2,6H2,1H3,(H,10,11);3-5H,2H2,1H3,(H,9,10);2-4H,1H3,(H,8,9).

What are the key properties of 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid?

1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid has a molecular weight of 1035.07 g/mol, XLogP of 6.16, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxypyrrole-2-carboxylic acid;1-ethoxypyrrole-2-carboxylic acid;1-methoxypyrrole-2-carboxylic acid;1-phenylmethoxypyrrole-2-carboxylic acid;1-propan-2-yloxypyrrole-2-carboxylic acid;1-propoxypyrrole-2-carboxylic acid is sourced from PubChem (CID 159143162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).