Pentaerythritol

C₅H₁₂O₄ — CID 8285

About Pentaerythritol

Pentaerythritol (PubChem CID 8285) has the molecular formula C₅H₁₂O₄ and a molecular weight of 136.15 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: Pentaerythritol
• PubChem CID: 8285
• Molecular Formula: C₅H₁₂O₄
• Molecular Weight: 136.15 g/mol
• Exact Mass: 136.07
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol
• SMILES: OCC(CO)(CO)CO
• InChI: InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
• InChIKey: WXZMFSXDPGVJKK-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	136.15
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Pentaerythritol?

The IUPAC name of Pentaerythritol (CID 8285) is 2,2-bis(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for Pentaerythritol?

The canonical SMILES for Pentaerythritol is OCC(CO)(CO)CO.

What is the InChIKey of Pentaerythritol?

The InChIKey is WXZMFSXDPGVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2.

What are the key properties of Pentaerythritol?

Pentaerythritol has a molecular weight of 136.15 g/mol, XLogP of -2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Pentaerythritol is sourced from PubChem (CID 8285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8285 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2085 — approved-drug record (CC BY-SA 4.0)

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