2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane

C₈H₂₀O₆ — CID 158716862

About 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane

2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane (PubChem CID 158716862) has the molecular formula C₈H₂₀O₆ and a molecular weight of 212.24 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane
• PubChem CID: 158716862
• Molecular Formula: C₈H₂₀O₆
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.13
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane
• SMILES: COCOC.OCC(CO)(CO)CO
• InChI: InChI=1S/C5H12O4.C3H8O2/c6-1-5(2-7,3-8)4-9;1-4-3-5-2/h6-9H,1-4H2;3H2,1-2H3
• InChIKey: IJKPQYWVACDBMZ-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.24
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	4
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 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane (CID 158716862) is 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane.

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane is COCOC.OCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane?

The InChIKey is IJKPQYWVACDBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H8O2/c6-1-5(2-7,3-8)4-9;1-4-3-5-2/h6-9H,1-4H2;3H2,1-2H3.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane?

2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane has a molecular weight of 212.24 g/mol, XLogP of -1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane is sourced from PubChem (CID 158716862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158716862 — identifiers, structure, computed properties (public domain)

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