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

C8H20O6 — CID 158716862

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane
SMILESCOCOC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H8O2/c6-1-5(2-7,3-8)4-9;1-4-3-5-2/h6-9H,1-4H2;3H2,1-2H3
InChIKeyIJKPQYWVACDBMZ-UHFFFAOYSA-N
MW212.24 g/mol
LogP-1.82
Rot. Bonds6

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 Name2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane
PubChem CID158716862
Molecular FormulaC8H20O6
Molecular Weight212.24 g/mol
Exact Mass212.13
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane
SMILESCOCOC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H8O2/c6-1-5(2-7,3-8)4-9;1-4-3-5-2/h6-9H,1-4H2;3H2,1-2H3
InChIKeyIJKPQYWVACDBMZ-UHFFFAOYSA-N
XLogP-1.82
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).