ethane-1,2-diol;propane-1,1-diol

C5H14O4 — CID 22179149

IUPACethane-1,2-diol;propane-1,1-diol
SMILESCCC(O)O.OCCO
InChIInChI=1S/C3H8O2.C2H6O2/c1-2-3(4)5;3-1-2-4/h3-5H,2H2,1H3;3-4H,1-2H2
InChIKeyWJWQFJUSBPEZAO-UHFFFAOYSA-N
MW138.16 g/mol
LogP-1.32
Rot. Bonds2

About ethane-1,2-diol;propane-1,1-diol

ethane-1,2-diol;propane-1,1-diol (PubChem CID 22179149) has the molecular formula C5H14O4 and a molecular weight of 138.16 g/mol. Its IUPAC name is ethane-1,2-diol;propane-1,1-diol.

Molecular Properties

Compound Nameethane-1,2-diol;propane-1,1-diol
PubChem CID22179149
Molecular FormulaC5H14O4
Molecular Weight138.16 g/mol
Exact Mass138.09
IUPAC Nameethane-1,2-diol;propane-1,1-diol
SMILESCCC(O)O.OCCO
InChIInChI=1S/C3H8O2.C2H6O2/c1-2-3(4)5;3-1-2-4/h3-5H,2H2,1H3;3-4H,1-2H2
InChIKeyWJWQFJUSBPEZAO-UHFFFAOYSA-N
XLogP-1.32
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.16
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
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 ethane-1,2-diol;propane-1,1-diol?
The IUPAC name of ethane-1,2-diol;propane-1,1-diol (CID 22179149) is ethane-1,2-diol;propane-1,1-diol.
What is the SMILES notation for ethane-1,2-diol;propane-1,1-diol?
The canonical SMILES for ethane-1,2-diol;propane-1,1-diol is CCC(O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;propane-1,1-diol?
The InChIKey is WJWQFJUSBPEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.C2H6O2/c1-2-3(4)5;3-1-2-4/h3-5H,2H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;propane-1,1-diol?
ethane-1,2-diol;propane-1,1-diol has a molecular weight of 138.16 g/mol, XLogP of -1.32, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;propane-1,1-diol is sourced from PubChem (CID 22179149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).