1,1,3,3-tetrahydroxypropan-2-one

C3H6O5 — CID 14923235

IUPAC1,1,3,3-tetrahydroxypropan-2-one
SMILESO=C(C(O)O)C(O)O
InChIInChI=1S/C3H6O5/c4-1(2(5)6)3(7)8/h2-3,5-8H
InChIKeyCRYHLDNPPXSXDE-UHFFFAOYSA-N
MW122.08 g/mol
LogP-2.82
Rot. Bonds2

About 1,1,3,3-tetrahydroxypropan-2-one

1,1,3,3-tetrahydroxypropan-2-one (PubChem CID 14923235) has the molecular formula C3H6O5 and a molecular weight of 122.08 g/mol. Its IUPAC name is 1,1,3,3-tetrahydroxypropan-2-one.

Molecular Properties

Compound Name1,1,3,3-tetrahydroxypropan-2-one
PubChem CID14923235
Molecular FormulaC3H6O5
Molecular Weight122.08 g/mol
Exact Mass122.02
IUPAC Name1,1,3,3-tetrahydroxypropan-2-one
SMILESO=C(C(O)O)C(O)O
InChIInChI=1S/C3H6O5/c4-1(2(5)6)3(7)8/h2-3,5-8H
InChIKeyCRYHLDNPPXSXDE-UHFFFAOYSA-N
XLogP-2.82
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.08
LogP ≤ 5-2.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1,1,3,3-tetrahydroxypropan-2-one?
The IUPAC name of 1,1,3,3-tetrahydroxypropan-2-one (CID 14923235) is 1,1,3,3-tetrahydroxypropan-2-one.
What is the SMILES notation for 1,1,3,3-tetrahydroxypropan-2-one?
The canonical SMILES for 1,1,3,3-tetrahydroxypropan-2-one is O=C(C(O)O)C(O)O.
What is the InChIKey of 1,1,3,3-tetrahydroxypropan-2-one?
The InChIKey is CRYHLDNPPXSXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O5/c4-1(2(5)6)3(7)8/h2-3,5-8H.
What are the key properties of 1,1,3,3-tetrahydroxypropan-2-one?
1,1,3,3-tetrahydroxypropan-2-one has a molecular weight of 122.08 g/mol, XLogP of -2.82, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrahydroxypropan-2-one is sourced from PubChem (CID 14923235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).