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

C6H14O5 — CID 57483115

IUPAC1-(1,3-dihydroxypropoxy)propane-1,3-diol
SMILESOCCC(O)OC(O)CCO
InChIInChI=1S/C6H14O5/c7-3-1-5(9)11-6(10)2-4-8/h5-10H,1-4H2
InChIKeyCCUSSXRRNRRZLG-UHFFFAOYSA-N
MW166.17 g/mol
LogP-1.60
Rot. Bonds6

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

1-(1,3-dihydroxypropoxy)propane-1,3-diol (PubChem CID 57483115) has the molecular formula C6H14O5 and a molecular weight of 166.17 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropoxy)propane-1,3-diol.

Molecular Properties

Compound Name1-(1,3-dihydroxypropoxy)propane-1,3-diol
PubChem CID57483115
Molecular FormulaC6H14O5
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name1-(1,3-dihydroxypropoxy)propane-1,3-diol
SMILESOCCC(O)OC(O)CCO
InChIInChI=1S/C6H14O5/c7-3-1-5(9)11-6(10)2-4-8/h5-10H,1-4H2
InChIKeyCCUSSXRRNRRZLG-UHFFFAOYSA-N
XLogP-1.60
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-(1,3-dihydroxypropoxy)propane-1,3-diol?
The IUPAC name of 1-(1,3-dihydroxypropoxy)propane-1,3-diol (CID 57483115) is 1-(1,3-dihydroxypropoxy)propane-1,3-diol.
What is the SMILES notation for 1-(1,3-dihydroxypropoxy)propane-1,3-diol?
The canonical SMILES for 1-(1,3-dihydroxypropoxy)propane-1,3-diol is OCCC(O)OC(O)CCO.
What is the InChIKey of 1-(1,3-dihydroxypropoxy)propane-1,3-diol?
The InChIKey is CCUSSXRRNRRZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5/c7-3-1-5(9)11-6(10)2-4-8/h5-10H,1-4H2.
What are the key properties of 1-(1,3-dihydroxypropoxy)propane-1,3-diol?
1-(1,3-dihydroxypropoxy)propane-1,3-diol has a molecular weight of 166.17 g/mol, XLogP of -1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropoxy)propane-1,3-diol is sourced from PubChem (CID 57483115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).