prop-1-ene-1,2-diol;hydrate

C3H8O3 — CID 175907198

IUPACprop-1-ene-1,2-diol;hydrate
SMILESCC(O)=CO.O
InChIInChI=1S/C3H6O2.H2O/c1-3(5)2-4;/h2,4-5H,1H3;1H2
InChIKeyZCJLZOKIZRJDQR-UHFFFAOYSA-N
MW92.09 g/mol
LogP0.14
Rot. Bonds

About prop-1-ene-1,2-diol;hydrate

prop-1-ene-1,2-diol;hydrate (PubChem CID 175907198) has the molecular formula C3H8O3 and a molecular weight of 92.09 g/mol. Its IUPAC name is prop-1-ene-1,2-diol;hydrate.

Molecular Properties

Compound Nameprop-1-ene-1,2-diol;hydrate
PubChem CID175907198
Molecular FormulaC3H8O3
Molecular Weight92.09 g/mol
Exact Mass92.05
IUPAC Nameprop-1-ene-1,2-diol;hydrate
SMILESCC(O)=CO.O
InChIInChI=1S/C3H6O2.H2O/c1-3(5)2-4;/h2,4-5H,1H3;1H2
InChIKeyZCJLZOKIZRJDQR-UHFFFAOYSA-N
XLogP0.14
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.09
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-ene-1,2-diol;hydrate?
The IUPAC name of prop-1-ene-1,2-diol;hydrate (CID 175907198) is prop-1-ene-1,2-diol;hydrate.
What is the SMILES notation for prop-1-ene-1,2-diol;hydrate?
The canonical SMILES for prop-1-ene-1,2-diol;hydrate is CC(O)=CO.O.
What is the InChIKey of prop-1-ene-1,2-diol;hydrate?
The InChIKey is ZCJLZOKIZRJDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.H2O/c1-3(5)2-4;/h2,4-5H,1H3;1H2.
What are the key properties of prop-1-ene-1,2-diol;hydrate?
prop-1-ene-1,2-diol;hydrate has a molecular weight of 92.09 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene-1,2-diol;hydrate is sourced from PubChem (CID 175907198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).