2-(1-hydroxypropoxy)ethane-1,1-diol

C5H12O4 — CID 91378694

IUPAC2-(1-hydroxypropoxy)ethane-1,1-diol
SMILESCCC(O)OCC(O)O
InChIInChI=1S/C5H12O4/c1-2-5(8)9-3-4(6)7/h4-8H,2-3H2,1H3
InChIKeyILKQRIJOPZHMAI-UHFFFAOYSA-N
MW136.15 g/mol
LogP-0.96
Rot. Bonds4

About 2-(1-hydroxypropoxy)ethane-1,1-diol

2-(1-hydroxypropoxy)ethane-1,1-diol (PubChem CID 91378694) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-(1-hydroxypropoxy)ethane-1,1-diol.

Molecular Properties

Compound Name2-(1-hydroxypropoxy)ethane-1,1-diol
PubChem CID91378694
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name2-(1-hydroxypropoxy)ethane-1,1-diol
SMILESCCC(O)OCC(O)O
InChIInChI=1S/C5H12O4/c1-2-5(8)9-3-4(6)7/h4-8H,2-3H2,1H3
InChIKeyILKQRIJOPZHMAI-UHFFFAOYSA-N
XLogP-0.96
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1-hydroxypropoxy)ethane-1,1-diol?
The IUPAC name of 2-(1-hydroxypropoxy)ethane-1,1-diol (CID 91378694) is 2-(1-hydroxypropoxy)ethane-1,1-diol.
What is the SMILES notation for 2-(1-hydroxypropoxy)ethane-1,1-diol?
The canonical SMILES for 2-(1-hydroxypropoxy)ethane-1,1-diol is CCC(O)OCC(O)O.
What is the InChIKey of 2-(1-hydroxypropoxy)ethane-1,1-diol?
The InChIKey is ILKQRIJOPZHMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-2-5(8)9-3-4(6)7/h4-8H,2-3H2,1H3.
What are the key properties of 2-(1-hydroxypropoxy)ethane-1,1-diol?
2-(1-hydroxypropoxy)ethane-1,1-diol has a molecular weight of 136.15 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropoxy)ethane-1,1-diol is sourced from PubChem (CID 91378694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).