1,3-dihydroxybutan-2-one

C4H8O3 — CID 22103887

IUPAC1,3-dihydroxybutan-2-one
SMILESCC(O)C(=O)CO
InChIInChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3
InChIKeyKXZUWTXQPYQEFV-UHFFFAOYSA-N
MW104.11 g/mol
LogP-1.07
Rot. Bonds2

About 1,3-dihydroxybutan-2-one

1,3-dihydroxybutan-2-one (PubChem CID 22103887) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is 1,3-dihydroxybutan-2-one.

Molecular Properties

Compound Name1,3-dihydroxybutan-2-one
PubChem CID22103887
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Name1,3-dihydroxybutan-2-one
SMILESCC(O)C(=O)CO
InChIInChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3
InChIKeyKXZUWTXQPYQEFV-UHFFFAOYSA-N
XLogP-1.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxybutan-2-one?
The IUPAC name of 1,3-dihydroxybutan-2-one (CID 22103887) is 1,3-dihydroxybutan-2-one.
What is the SMILES notation for 1,3-dihydroxybutan-2-one?
The canonical SMILES for 1,3-dihydroxybutan-2-one is CC(O)C(=O)CO.
What is the InChIKey of 1,3-dihydroxybutan-2-one?
The InChIKey is KXZUWTXQPYQEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3.
What are the key properties of 1,3-dihydroxybutan-2-one?
1,3-dihydroxybutan-2-one has a molecular weight of 104.11 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxybutan-2-one is sourced from PubChem (CID 22103887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).