1-(3-hydroxypropoxy)propane-1,3-diol

C6H14O4 — CID 57321810

IUPAC1-(3-hydroxypropoxy)propane-1,3-diol
SMILESOCCCOC(O)CCO
InChIInChI=1S/C6H14O4/c7-3-1-5-10-6(9)2-4-8/h6-9H,1-5H2
InChIKeyXOPORNHTXTXTAB-UHFFFAOYSA-N
MW150.17 g/mol
LogP-0.91
Rot. Bonds6

About 1-(3-hydroxypropoxy)propane-1,3-diol

1-(3-hydroxypropoxy)propane-1,3-diol (PubChem CID 57321810) has the molecular formula C6H14O4 and a molecular weight of 150.17 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)propane-1,3-diol.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)propane-1,3-diol
PubChem CID57321810
Molecular FormulaC6H14O4
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name1-(3-hydroxypropoxy)propane-1,3-diol
SMILESOCCCOC(O)CCO
InChIInChI=1S/C6H14O4/c7-3-1-5-10-6(9)2-4-8/h6-9H,1-5H2
InChIKeyXOPORNHTXTXTAB-UHFFFAOYSA-N
XLogP-0.91
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)propane-1,3-diol?
The IUPAC name of 1-(3-hydroxypropoxy)propane-1,3-diol (CID 57321810) is 1-(3-hydroxypropoxy)propane-1,3-diol.
What is the SMILES notation for 1-(3-hydroxypropoxy)propane-1,3-diol?
The canonical SMILES for 1-(3-hydroxypropoxy)propane-1,3-diol is OCCCOC(O)CCO.
What is the InChIKey of 1-(3-hydroxypropoxy)propane-1,3-diol?
The InChIKey is XOPORNHTXTXTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4/c7-3-1-5-10-6(9)2-4-8/h6-9H,1-5H2.
What are the key properties of 1-(3-hydroxypropoxy)propane-1,3-diol?
1-(3-hydroxypropoxy)propane-1,3-diol has a molecular weight of 150.17 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)propane-1,3-diol is sourced from PubChem (CID 57321810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).