1,3-dihydroxypropan-2-one

C6H12O6 — CID 533978

IUPAC1,3-dihydroxypropan-2-one
SMILESO=C(CO)CO.O=C(CO)CO
InChIInChI=1S/2C3H6O3/c2*4-1-3(6)2-5/h2*4-5H,1-2H2
InChIKeyPMPCKZKSXGAMHM-UHFFFAOYSA-N
MW180.16 g/mol
LogP-2.92
Rot. Bonds4

About 1,3-dihydroxypropan-2-one

1,3-dihydroxypropan-2-one (PubChem CID 533978) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-one.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-one
PubChem CID533978
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name1,3-dihydroxypropan-2-one
SMILESO=C(CO)CO.O=C(CO)CO
InChIInChI=1S/2C3H6O3/c2*4-1-3(6)2-5/h2*4-5H,1-2H2
InChIKeyPMPCKZKSXGAMHM-UHFFFAOYSA-N
XLogP-2.92
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-2.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1,3-dihydroxypropan-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 1,3-dihydroxypropan-2-one?
The IUPAC name of 1,3-dihydroxypropan-2-one (CID 533978) is 1,3-dihydroxypropan-2-one.
What is the SMILES notation for 1,3-dihydroxypropan-2-one?
The canonical SMILES for 1,3-dihydroxypropan-2-one is O=C(CO)CO.O=C(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-one?
The InChIKey is PMPCKZKSXGAMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O3/c2*4-1-3(6)2-5/h2*4-5H,1-2H2.
What are the key properties of 1,3-dihydroxypropan-2-one?
1,3-dihydroxypropan-2-one has a molecular weight of 180.16 g/mol, XLogP of -2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-one is sourced from PubChem (CID 533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).