3-hydroxybut-1-en-2-yl hydrogen carbonate

C5H8O4 — CID 89421478

IUPAC3-hydroxybut-1-en-2-yl hydrogen carbonate
SMILESC=C(OC(=O)O)C(C)O
InChIInChI=1S/C5H8O4/c1-3(6)4(2)9-5(7)8/h3,6H,2H2,1H3,(H,7,8)
InChIKeyXUJOYNNAKAXPPA-UHFFFAOYSA-N
MW132.11 g/mol
LogP0.58
Rot. Bonds2

About 3-hydroxybut-1-en-2-yl hydrogen carbonate

3-hydroxybut-1-en-2-yl hydrogen carbonate (PubChem CID 89421478) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is 3-hydroxybut-1-en-2-yl hydrogen carbonate.

Molecular Properties

Compound Name3-hydroxybut-1-en-2-yl hydrogen carbonate
PubChem CID89421478
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name3-hydroxybut-1-en-2-yl hydrogen carbonate
SMILESC=C(OC(=O)O)C(C)O
InChIInChI=1S/C5H8O4/c1-3(6)4(2)9-5(7)8/h3,6H,2H2,1H3,(H,7,8)
InChIKeyXUJOYNNAKAXPPA-UHFFFAOYSA-N
XLogP0.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybut-1-en-2-yl hydrogen carbonate?
The IUPAC name of 3-hydroxybut-1-en-2-yl hydrogen carbonate (CID 89421478) is 3-hydroxybut-1-en-2-yl hydrogen carbonate.
What is the SMILES notation for 3-hydroxybut-1-en-2-yl hydrogen carbonate?
The canonical SMILES for 3-hydroxybut-1-en-2-yl hydrogen carbonate is C=C(OC(=O)O)C(C)O.
What is the InChIKey of 3-hydroxybut-1-en-2-yl hydrogen carbonate?
The InChIKey is XUJOYNNAKAXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-3(6)4(2)9-5(7)8/h3,6H,2H2,1H3,(H,7,8).
What are the key properties of 3-hydroxybut-1-en-2-yl hydrogen carbonate?
3-hydroxybut-1-en-2-yl hydrogen carbonate has a molecular weight of 132.11 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybut-1-en-2-yl hydrogen carbonate is sourced from PubChem (CID 89421478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).