propane-1,1,3-triol

C3H8O3 — CID 11392857

IUPACpropane-1,1,3-triol
SMILESOCCC(O)O
InChIInChI=1S/C3H8O3/c4-2-1-3(5)6/h3-6H,1-2H2
InChIKeyCSIGAEASXSGNKS-UHFFFAOYSA-N
MW92.09 g/mol
LogP-1.32
Rot. Bonds2

About propane-1,1,3-triol

propane-1,1,3-triol (PubChem CID 11392857) has the molecular formula C3H8O3 and a molecular weight of 92.09 g/mol. Its IUPAC name is propane-1,1,3-triol.

Molecular Properties

Compound Namepropane-1,1,3-triol
PubChem CID11392857
Molecular FormulaC3H8O3
Molecular Weight92.09 g/mol
Exact Mass92.05
IUPAC Namepropane-1,1,3-triol
SMILESOCCC(O)O
InChIInChI=1S/C3H8O3/c4-2-1-3(5)6/h3-6H,1-2H2
InChIKeyCSIGAEASXSGNKS-UHFFFAOYSA-N
XLogP-1.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.09
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propane-1,1,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propane-1,1,3-triol?
The IUPAC name of propane-1,1,3-triol (CID 11392857) is propane-1,1,3-triol.
What is the SMILES notation for propane-1,1,3-triol?
The canonical SMILES for propane-1,1,3-triol is OCCC(O)O.
What is the InChIKey of propane-1,1,3-triol?
The InChIKey is CSIGAEASXSGNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3/c4-2-1-3(5)6/h3-6H,1-2H2.
What are the key properties of propane-1,1,3-triol?
propane-1,1,3-triol has a molecular weight of 92.09 g/mol, XLogP of -1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,3-triol is sourced from PubChem (CID 11392857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).