2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol

C25H52O13 — CID 87459126

About 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol

2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol (PubChem CID 87459126) has the molecular formula C25H52O13 and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol.

Molecular Properties

• Compound Name: 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
• PubChem CID: 87459126
• Molecular Formula: C25H52O13
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.34
• IUPAC Name: 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
• SMILES: CC(O)COC(C)COC(C)CO.CCCOCC(C)OCC(C)OCC(C)O.O=C(O)CC(O)C(=O)O
• InChI: InChI=1S/C12H26O4.C9H20O4.C4H6O5/c1-5-6-14-8-11(3)16-9-12(4)15-7-10(2)13;1-7(11)5-12-9(3)6-13-8(2)4-10;5-2(4(8)9)1-3(6)7/h10-13H,5-9H2,1-4H3;7-11H,4-6H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)
• InChIKey: PDXAPMUAULIDJP-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?

The IUPAC name of 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol (CID 87459126) is 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol.

What is the SMILES notation for 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?

The canonical SMILES for 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol is CC(O)COC(C)COC(C)CO.CCCOCC(C)OCC(C)OCC(C)O.O=C(O)CC(O)C(=O)O.

What is the InChIKey of 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?

The InChIKey is PDXAPMUAULIDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4.C9H20O4.C4H6O5/c1-5-6-14-8-11(3)16-9-12(4)15-7-10(2)13;1-7(11)5-12-9(3)6-13-8(2)4-10;5-2(4(8)9)1-3(6)7/h10-13H,5-9H2,1-4H3;7-11H,4-6H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9).

What are the key properties of 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?

2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol has a molecular weight of 560.68 g/mol, XLogP of 0.68, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol is sourced from PubChem (CID 87459126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).