1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol

C15H36O13 — CID 158831932

About 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol

1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol (PubChem CID 158831932) has the molecular formula C15H36O13 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol.

Molecular Properties

• Compound Name: 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
• PubChem CID: 158831932
• Molecular Formula: C15H36O13
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.22
• IUPAC Name: 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
• SMILES: OCC(O)CO.OCC(O)COCC(O)CO.OCCC(O)OC(CO)CO
• InChI: InChI=1S/2C6H14O5.C3H8O3/c7-1-5(9)3-11-4-6(10)2-8;7-2-1-6(10)11-5(3-8)4-9;4-1-3(6)2-5/h2*5-10H,1-4H2;3-6H,1-2H2
• InChIKey: IXDOGIAOLKPJOX-UHFFFAOYSA-N
• XLogP: -5.90
• TPSA: 240.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol?

The IUPAC name of 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol (CID 158831932) is 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol.

What is the SMILES notation for 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol?

The canonical SMILES for 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol is OCC(O)CO.OCC(O)COCC(O)CO.OCCC(O)OC(CO)CO.

What is the InChIKey of 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol?

The InChIKey is IXDOGIAOLKPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O5.C3H8O3/c7-1-5(9)3-11-4-6(10)2-8;7-2-1-6(10)11-5(3-8)4-9;4-1-3(6)2-5/h2*5-10H,1-4H2;3-6H,1-2H2.

What are the key properties of 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol?

1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol has a molecular weight of 424.44 g/mol, XLogP of -5.90, 14 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-dihydroxypropan-2-yloxy)propane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol is sourced from PubChem (CID 158831932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).