(E)-4-hydroxy-3-methylbut-3-en-2-one

C5H8O2 — CID 6381758

IUPAC(E)-4-hydroxy-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/O
InChIInChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3,6H,1-2H3/b4-3+
InChIKeyGRYBUZVQFHGFHA-ONEGZZNKSA-N
MW100.12 g/mol
LogP1.04
Rot. Bonds1

About (E)-4-hydroxy-3-methylbut-3-en-2-one

(E)-4-hydroxy-3-methylbut-3-en-2-one (PubChem CID 6381758) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is (E)-4-hydroxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-3-methylbut-3-en-2-one
PubChem CID6381758
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name(E)-4-hydroxy-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/O
InChIInChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3,6H,1-2H3/b4-3+
InChIKeyGRYBUZVQFHGFHA-ONEGZZNKSA-N
XLogP1.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (1E)-2-methyl-3-oxobut-1-en-1-olate
CID 23679752
4-Hydroxy-3-methylbut-3-en-2-one
CID 335011
(2E)-2-acetyl-3-hydroxybut-2-enal
CID 3271369
(Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 5897206
(2Z)-2-(hydroxymethylidene)-3-oxobutanal
CID 59124460
(E)-1,1,1-trifluoro-4-hydroxy-3-methylbut-3-en-2-one
CID 57560601
1-Fluoro-4-hydroxy-3-methylbut-3-en-2-one
CID 173006171
3-Hydroxymethylene-2 pentanone
CID 1415455
Oxymethylen-methyl-propylketon
CID 6505570
(Z)-2-methyl-3-oxobut-1-en-1-olate
CID 5897205
(E)-2-methyl-3-oxobut-1-en-1-olate
CID 6373394
(Z)-1-hydroxy-2-methylpent-1-en-3-one
CID 10606718

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-3-methylbut-3-en-2-one (CID 6381758) is (E)-4-hydroxy-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-3-methylbut-3-en-2-one is CC(=O)/C(C)=C/O.
What is the InChIKey of (E)-4-hydroxy-3-methylbut-3-en-2-one?
The InChIKey is GRYBUZVQFHGFHA-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3,6H,1-2H3/b4-3+.
What are the key properties of (E)-4-hydroxy-3-methylbut-3-en-2-one?
(E)-4-hydroxy-3-methylbut-3-en-2-one has a molecular weight of 100.12 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 6381758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).