[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate

C5H8O4 — CID 87127791

IUPAC[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
SMILESO=C(O)OC/C=C\CO
InChIInChI=1S/C5H8O4/c6-3-1-2-4-9-5(7)8/h1-2,6H,3-4H2,(H,7,8)/b2-1-
InChIKeyNEAQGYJXHFWZPR-UPHRSURJSA-N
MW132.11 g/mol
LogP0.23
Rot. Bonds3

About [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate

[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate (PubChem CID 87127791) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate.

Molecular Properties

Compound Name[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
PubChem CID87127791
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
SMILESO=C(O)OC/C=C\CO
InChIInChI=1S/C5H8O4/c6-3-1-2-4-9-5(7)8/h1-2,6H,3-4H2,(H,7,8)/b2-1-
InChIKeyNEAQGYJXHFWZPR-UPHRSURJSA-N
XLogP0.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 50.23
H-Bond Donors ≤ 52
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 [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate?
The IUPAC name of [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate (CID 87127791) is [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate.
What is the SMILES notation for [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate?
The canonical SMILES for [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate is O=C(O)OC/C=C\CO.
What is the InChIKey of [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate?
The InChIKey is NEAQGYJXHFWZPR-UPHRSURJSA-N. The full InChI is InChI=1S/C5H8O4/c6-3-1-2-4-9-5(7)8/h1-2,6H,3-4H2,(H,7,8)/b2-1-.
What are the key properties of [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate?
[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate has a molecular weight of 132.11 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxybut-2-enyl] hydrogen carbonate is sourced from PubChem (CID 87127791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).