3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol

C₆H₁₄Cl₂O₅ — CID 159024187

About 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol

3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol (PubChem CID 159024187) has the molecular formula C₆H₁₄Cl₂O₅ and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol.

Molecular Properties

• Compound Name: 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol
• PubChem CID: 159024187
• Molecular Formula: C₆H₁₄Cl₂O₅
• Molecular Weight: 237.08 g/mol
• Exact Mass: 236.02
• IUPAC Name: 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol
• SMILES: OCC(O)C(O)Cl.OCC(O)CCl
• InChI: InChI=1S/C3H7ClO3.C3H7ClO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1H2;3,5-6H,1-2H2
• InChIKey: JUBVRPFFOFYGLD-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.08
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?

The IUPAC name of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol (CID 159024187) is 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol.

What is the SMILES notation for 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?

The canonical SMILES for 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol is OCC(O)C(O)Cl.OCC(O)CCl.

What is the InChIKey of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?

The InChIKey is JUBVRPFFOFYGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO3.C3H7ClO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1H2;3,5-6H,1-2H2.

What are the key properties of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?

3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol has a molecular weight of 237.08 g/mol, XLogP of -1.52, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol is sourced from PubChem (CID 159024187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159024187 — identifiers, structure, computed properties (public domain)

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