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

C5H14O5 — CID 141293884

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate
SMILESO.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.H2O/c6-1-5(2-7,3-8)4-9;/h6-9H,1-4H2;1H2
InChIKeyWNDKQMVUVHIESB-UHFFFAOYSA-N
MW154.16 g/mol
LogP-2.88
Rot. Bonds4

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

2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate (PubChem CID 141293884) has the molecular formula C5H14O5 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate
PubChem CID141293884
Molecular FormulaC5H14O5
Molecular Weight154.16 g/mol
Exact Mass154.08
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate
SMILESO.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.H2O/c6-1-5(2-7,3-8)4-9;/h6-9H,1-4H2;1H2
InChIKeyWNDKQMVUVHIESB-UHFFFAOYSA-N
XLogP-2.88
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 5-2.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate (CID 141293884) is 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate is O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate?
The InChIKey is WNDKQMVUVHIESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.H2O/c6-1-5(2-7,3-8)4-9;/h6-9H,1-4H2;1H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate?
2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate has a molecular weight of 154.16 g/mol, XLogP of -2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;hydrate is sourced from PubChem (CID 141293884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).