2-hydroxyprop-2-enyl hydrogen carbonate

C4H6O4 — CID 88604039

IUPAC2-hydroxyprop-2-enyl hydrogen carbonate
SMILESC=C(O)COC(=O)O
InChIInChI=1S/C4H6O4/c1-3(5)2-8-4(6)7/h5H,1-2H2,(H,6,7)
InChIKeyCPYQSKHZPRLHDB-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.75
Rot. Bonds2

About 2-hydroxyprop-2-enyl hydrogen carbonate

2-hydroxyprop-2-enyl hydrogen carbonate (PubChem CID 88604039) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 2-hydroxyprop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name2-hydroxyprop-2-enyl hydrogen carbonate
PubChem CID88604039
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name2-hydroxyprop-2-enyl hydrogen carbonate
SMILESC=C(O)COC(=O)O
InChIInChI=1S/C4H6O4/c1-3(5)2-8-4(6)7/h5H,1-2H2,(H,6,7)
InChIKeyCPYQSKHZPRLHDB-UHFFFAOYSA-N
XLogP0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.75
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 2-hydroxyprop-2-enyl hydrogen carbonate?
The IUPAC name of 2-hydroxyprop-2-enyl hydrogen carbonate (CID 88604039) is 2-hydroxyprop-2-enyl hydrogen carbonate.
What is the SMILES notation for 2-hydroxyprop-2-enyl hydrogen carbonate?
The canonical SMILES for 2-hydroxyprop-2-enyl hydrogen carbonate is C=C(O)COC(=O)O.
What is the InChIKey of 2-hydroxyprop-2-enyl hydrogen carbonate?
The InChIKey is CPYQSKHZPRLHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-3(5)2-8-4(6)7/h5H,1-2H2,(H,6,7).
What are the key properties of 2-hydroxyprop-2-enyl hydrogen carbonate?
2-hydroxyprop-2-enyl hydrogen carbonate has a molecular weight of 118.09 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyprop-2-enyl hydrogen carbonate is sourced from PubChem (CID 88604039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).