(2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate

C31H57NO12 — CID 90747044

About (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate

(2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate (PubChem CID 90747044) has the molecular formula C31H57NO12 and a molecular weight of 635.79 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate
• PubChem CID: 90747044
• Molecular Formula: C31H57NO12
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.39
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C31H57NO12/c1-36-15-16-38-19-20-40-23-24-42-27-28-43-26-25-41-22-21-39-18-17-37-14-10-8-6-4-2-3-5-7-9-11-31(35)44-32-29(33)12-13-30(32)34/h12-13,33-34H,2-11,14-28H2,1H3
• InChIKey: ARSSFTPEAFKHQB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 145.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate (CID 90747044) is (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate is COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate?

The InChIKey is ARSSFTPEAFKHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO12/c1-36-15-16-38-19-20-40-23-24-42-27-28-43-26-25-41-22-21-39-18-17-37-14-10-8-6-4-2-3-5-7-9-11-31(35)44-32-29(33)12-13-30(32)34/h12-13,33-34H,2-11,14-28H2,1H3.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate?

(2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate has a molecular weight of 635.79 g/mol, XLogP of 3.52, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate is sourced from PubChem (CID 90747044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).