Bis(propane-1,1-diol);bis(propan-1-ol)

C₁₂H₃₂O₆ — CID 159811925

About Bis(propane-1,1-diol);bis(propan-1-ol)

Bis(propane-1,1-diol);bis(propan-1-ol) (PubChem CID 159811925) has the molecular formula C₁₂H₃₂O₆ and a molecular weight of 272.38 g/mol. Its IUPAC name is bis(propane-1,1-diol);bis(propan-1-ol).

Molecular Properties

• Compound Name: Bis(propane-1,1-diol);bis(propan-1-ol)
• PubChem CID: 159811925
• Molecular Formula: C₁₂H₃₂O₆
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.22
• IUPAC Name: bis(propane-1,1-diol);bis(propan-1-ol)
• SMILES: CCC(O)O.CCC(O)O.CCCO.CCCO
• InChI: InChI=1S/2C3H8O2.2C3H8O/c2*1-2-3(4)5;2*1-2-3-4/h2*3-5H,2H2,1H3;2*4H,2-3H2,1H3
• InChIKey: NLDGGXJUNNGKMZ-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	272.38
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 Bis(propane-1,1-diol);bis(propan-1-ol)?

The IUPAC name of Bis(propane-1,1-diol);bis(propan-1-ol) (CID 159811925) is bis(propane-1,1-diol);bis(propan-1-ol).

What is the SMILES notation for Bis(propane-1,1-diol);bis(propan-1-ol)?

The canonical SMILES for Bis(propane-1,1-diol);bis(propan-1-ol) is CCC(O)O.CCC(O)O.CCCO.CCCO.

What is the InChIKey of Bis(propane-1,1-diol);bis(propan-1-ol)?

The InChIKey is NLDGGXJUNNGKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O2.2C3H8O/c2*1-2-3(4)5;2*1-2-3-4/h2*3-5H,2H2,1H3;2*4H,2-3H2,1H3.

What are the key properties of Bis(propane-1,1-diol);bis(propan-1-ol)?

Bis(propane-1,1-diol);bis(propan-1-ol) has a molecular weight of 272.38 g/mol, XLogP of 0.19, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(propane-1,1-diol);bis(propan-1-ol) is sourced from PubChem (CID 159811925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159811925 — identifiers, structure, computed properties (public domain)

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