2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol

C8H18O5 — CID 122377868

IUPAC2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol
SMILESOCC(CO)COCC(CO)CO
InChIInChI=1S/C8H18O5/c9-1-7(2-10)5-13-6-8(3-11)4-12/h7-12H,1-6H2
InChIKeyQPCRFBDJGSEXTM-UHFFFAOYSA-N
MW194.23 g/mol
LogP-1.80
Rot. Bonds8

About 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol

2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol (PubChem CID 122377868) has the molecular formula C8H18O5 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol
PubChem CID122377868
Molecular FormulaC8H18O5
Molecular Weight194.23 g/mol
Exact Mass194.12
IUPAC Name2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol
SMILESOCC(CO)COCC(CO)CO
InChIInChI=1S/C8H18O5/c9-1-7(2-10)5-13-6-8(3-11)4-12/h7-12H,1-6H2
InChIKeyQPCRFBDJGSEXTM-UHFFFAOYSA-N
XLogP-1.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol (CID 122377868) is 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol is OCC(CO)COCC(CO)CO.
What is the InChIKey of 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol?
The InChIKey is QPCRFBDJGSEXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5/c9-1-7(2-10)5-13-6-8(3-11)4-12/h7-12H,1-6H2.
What are the key properties of 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol?
2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol has a molecular weight of 194.23 g/mol, XLogP of -1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 122377868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).