1-[(E)-4-hydroxybut-2-enoxy]propan-2-one

C7H12O3 — CID 12739797

IUPAC1-[(E)-4-hydroxybut-2-enoxy]propan-2-one
SMILESCC(=O)COC/C=C/CO
InChIInChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyUWEZDBDFPATAQD-NSCUHMNNSA-N
MW144.17 g/mol
LogP0.14
Rot. Bonds5

About 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one

1-[(E)-4-hydroxybut-2-enoxy]propan-2-one (PubChem CID 12739797) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one.

Molecular Properties

Compound Name1-[(E)-4-hydroxybut-2-enoxy]propan-2-one
PubChem CID12739797
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1-[(E)-4-hydroxybut-2-enoxy]propan-2-one
SMILESCC(=O)COC/C=C/CO
InChIInChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyUWEZDBDFPATAQD-NSCUHMNNSA-N
XLogP0.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one?
The IUPAC name of 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one (CID 12739797) is 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one.
What is the SMILES notation for 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one?
The canonical SMILES for 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one is CC(=O)COC/C=C/CO.
What is the InChIKey of 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one?
The InChIKey is UWEZDBDFPATAQD-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h2-3,8H,4-6H2,1H3/b3-2+.
What are the key properties of 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one?
1-[(E)-4-hydroxybut-2-enoxy]propan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-hydroxybut-2-enoxy]propan-2-one is sourced from PubChem (CID 12739797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).