but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol

C21H40O13 — CID 163538655

About but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol

but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol (PubChem CID 163538655) has the molecular formula C21H40O13 and a molecular weight of 500.54 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
• PubChem CID: 163538655
• Molecular Formula: C21H40O13
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.25
• IUPAC Name: but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
• SMILES: CC(O)COCCOCCOCCOCCOCCOCCOCCO.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C17H36O9.C4H4O4/c1-17(19)16-26-15-14-25-13-12-24-11-10-23-9-8-22-7-6-21-5-4-20-3-2-18;5-3(6)1-2-4(7)8/h17-19H,2-16H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: DZEFKZJHEGOZID-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?

The IUPAC name of but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol (CID 163538655) is but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol.

What is the SMILES notation for but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?

The canonical SMILES for but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol is CC(O)COCCOCCOCCOCCOCCOCCOCCO.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?

The InChIKey is DZEFKZJHEGOZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O9.C4H4O4/c1-17(19)16-26-15-14-25-13-12-24-11-10-23-9-8-22-7-6-21-5-4-20-3-2-18;5-3(6)1-2-4(7)8/h17-19H,2-16H2,1H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol?

but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol has a molecular weight of 500.54 g/mol, XLogP of -0.81, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 163538655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).