4-hydroxybut-2-enyl acetate

C6H10O3 — CID 54073989

IUPAC4-hydroxybut-2-enyl acetate
SMILESCC(=O)OCC=CCO
InChIInChI=1S/C6H10O3/c1-6(8)9-5-3-2-4-7/h2-3,7H,4-5H2,1H3
InChIKeyMIKNOVPHRJOEBB-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.10
Rot. Bonds3

About 4-hydroxybut-2-enyl acetate

4-hydroxybut-2-enyl acetate (PubChem CID 54073989) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4-hydroxybut-2-enyl acetate.

Molecular Properties

Compound Name4-hydroxybut-2-enyl acetate
PubChem CID54073989
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4-hydroxybut-2-enyl acetate
SMILESCC(=O)OCC=CCO
InChIInChI=1S/C6H10O3/c1-6(8)9-5-3-2-4-7/h2-3,7H,4-5H2,1H3
InChIKeyMIKNOVPHRJOEBB-UHFFFAOYSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-enyl acetate?
The IUPAC name of 4-hydroxybut-2-enyl acetate (CID 54073989) is 4-hydroxybut-2-enyl acetate.
What is the SMILES notation for 4-hydroxybut-2-enyl acetate?
The canonical SMILES for 4-hydroxybut-2-enyl acetate is CC(=O)OCC=CCO.
What is the InChIKey of 4-hydroxybut-2-enyl acetate?
The InChIKey is MIKNOVPHRJOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(8)9-5-3-2-4-7/h2-3,7H,4-5H2,1H3.
What are the key properties of 4-hydroxybut-2-enyl acetate?
4-hydroxybut-2-enyl acetate has a molecular weight of 130.14 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybut-2-enyl acetate is sourced from PubChem (CID 54073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).