1,1,3-trihydroxypropan-2-one

C3H6O4 — CID 18403036

IUPAC1,1,3-trihydroxypropan-2-one
SMILESO=C(CO)C(O)O
InChIInChI=1S/C3H6O4/c4-1-2(5)3(6)7/h3-4,6-7H,1H2
InChIKeyWEROPXZATQCXLT-UHFFFAOYSA-N
MW106.08 g/mol
LogP-2.14
Rot. Bonds2

About 1,1,3-trihydroxypropan-2-one

1,1,3-trihydroxypropan-2-one (PubChem CID 18403036) has the molecular formula C3H6O4 and a molecular weight of 106.08 g/mol. Its IUPAC name is 1,1,3-trihydroxypropan-2-one.

Molecular Properties

Compound Name1,1,3-trihydroxypropan-2-one
PubChem CID18403036
Molecular FormulaC3H6O4
Molecular Weight106.08 g/mol
Exact Mass106.03
IUPAC Name1,1,3-trihydroxypropan-2-one
SMILESO=C(CO)C(O)O
InChIInChI=1S/C3H6O4/c4-1-2(5)3(6)7/h3-4,6-7H,1H2
InChIKeyWEROPXZATQCXLT-UHFFFAOYSA-N
XLogP-2.14
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.08
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,3-trihydroxypropan-2-one 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 1,1,3-trihydroxypropan-2-one?
The IUPAC name of 1,1,3-trihydroxypropan-2-one (CID 18403036) is 1,1,3-trihydroxypropan-2-one.
What is the SMILES notation for 1,1,3-trihydroxypropan-2-one?
The canonical SMILES for 1,1,3-trihydroxypropan-2-one is O=C(CO)C(O)O.
What is the InChIKey of 1,1,3-trihydroxypropan-2-one?
The InChIKey is WEROPXZATQCXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h3-4,6-7H,1H2.
What are the key properties of 1,1,3-trihydroxypropan-2-one?
1,1,3-trihydroxypropan-2-one has a molecular weight of 106.08 g/mol, XLogP of -2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trihydroxypropan-2-one is sourced from PubChem (CID 18403036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).