4-hydroxy-3-methylbut-1-en-1-one

C5H8O2 — CID 123689102

IUPAC4-hydroxy-3-methylbut-1-en-1-one
SMILESCC(C=C=O)CO
InChIInChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2,5,7H,4H2,1H3
InChIKeyOBEXMOIRFXZFMU-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.00
Rot. Bonds2

About 4-hydroxy-3-methylbut-1-en-1-one

4-hydroxy-3-methylbut-1-en-1-one (PubChem CID 123689102) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 4-hydroxy-3-methylbut-1-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methylbut-1-en-1-one
PubChem CID123689102
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name4-hydroxy-3-methylbut-1-en-1-one
SMILESCC(C=C=O)CO
InChIInChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2,5,7H,4H2,1H3
InChIKeyOBEXMOIRFXZFMU-UHFFFAOYSA-N
XLogP0.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylbut-1-en-1-one?
The IUPAC name of 4-hydroxy-3-methylbut-1-en-1-one (CID 123689102) is 4-hydroxy-3-methylbut-1-en-1-one.
What is the SMILES notation for 4-hydroxy-3-methylbut-1-en-1-one?
The canonical SMILES for 4-hydroxy-3-methylbut-1-en-1-one is CC(C=C=O)CO.
What is the InChIKey of 4-hydroxy-3-methylbut-1-en-1-one?
The InChIKey is OBEXMOIRFXZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2,5,7H,4H2,1H3.
What are the key properties of 4-hydroxy-3-methylbut-1-en-1-one?
4-hydroxy-3-methylbut-1-en-1-one has a molecular weight of 100.12 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylbut-1-en-1-one is sourced from PubChem (CID 123689102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).