3-hydroxybutan-2-one

C4H8O2 — CID 179

IUPAC3-hydroxybutan-2-one
SMILESCC(=O)C(C)O
InChIInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKeyROWKJAVDOGWPAT-UHFFFAOYSA-N
MW88.11 g/mol
LogP-0.04
Rot. Bonds1

About 3-hydroxybutan-2-one

3-hydroxybutan-2-one (PubChem CID 179) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is 3-hydroxybutan-2-one.

Molecular Properties

Compound Name3-hydroxybutan-2-one
PubChem CID179
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name3-hydroxybutan-2-one
SMILESCC(=O)C(C)O
InChIInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKeyROWKJAVDOGWPAT-UHFFFAOYSA-N
XLogP-0.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-one?
The IUPAC name of 3-hydroxybutan-2-one (CID 179) is 3-hydroxybutan-2-one.
What is the SMILES notation for 3-hydroxybutan-2-one?
The canonical SMILES for 3-hydroxybutan-2-one is CC(=O)C(C)O.
What is the InChIKey of 3-hydroxybutan-2-one?
The InChIKey is ROWKJAVDOGWPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3.
What are the key properties of 3-hydroxybutan-2-one?
3-hydroxybutan-2-one has a molecular weight of 88.11 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-one is sourced from PubChem (CID 179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).