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

C4H6O4 — CID 54239186

IUPAC3-hydroxyprop-1-en-2-yl hydrogen carbonate
SMILESC=C(CO)OC(=O)O
InChIInChI=1S/C4H6O4/c1-3(2-5)8-4(6)7/h5H,1-2H2,(H,6,7)
InChIKeyQOUCPIIZRSQMMC-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.19
Rot. Bonds2

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

3-hydroxyprop-1-en-2-yl hydrogen carbonate (PubChem CID 54239186) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 3-hydroxyprop-1-en-2-yl hydrogen carbonate.

Molecular Properties

Compound Name3-hydroxyprop-1-en-2-yl hydrogen carbonate
PubChem CID54239186
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name3-hydroxyprop-1-en-2-yl hydrogen carbonate
SMILESC=C(CO)OC(=O)O
InChIInChI=1S/C4H6O4/c1-3(2-5)8-4(6)7/h5H,1-2H2,(H,6,7)
InChIKeyQOUCPIIZRSQMMC-UHFFFAOYSA-N
XLogP0.19
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 ≤ 50.19
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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Related Compounds

4-(Hydroxymethyl)-1,3-dioxol-2-one
CID 19373541
2-Carboxyoxyprop-2-enyl hydrogen carbonate
CID 87111396
2-Hydroxyprop-2-enyl hydrogen carbonate
CID 88604039
3-Hydroxybut-1-en-2-yl hydrogen carbonate
CID 89421478
[4-(Hydroxymethyl)-1,3-dioxol-2-ylidene]methanone
CID 141388089
[(E)-1-hydroxybut-2-en-2-yl] hydrogen carbonate
CID 153524600
2-(Hydroxymethoxymethoxy)prop-2-en-1-ol
CID 175138367

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyprop-1-en-2-yl hydrogen carbonate?
The IUPAC name of 3-hydroxyprop-1-en-2-yl hydrogen carbonate (CID 54239186) is 3-hydroxyprop-1-en-2-yl hydrogen carbonate.
What is the SMILES notation for 3-hydroxyprop-1-en-2-yl hydrogen carbonate?
The canonical SMILES for 3-hydroxyprop-1-en-2-yl hydrogen carbonate is C=C(CO)OC(=O)O.
What is the InChIKey of 3-hydroxyprop-1-en-2-yl hydrogen carbonate?
The InChIKey is QOUCPIIZRSQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-3(2-5)8-4(6)7/h5H,1-2H2,(H,6,7).
What are the key properties of 3-hydroxyprop-1-en-2-yl hydrogen carbonate?
3-hydroxyprop-1-en-2-yl hydrogen carbonate has a molecular weight of 118.09 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyprop-1-en-2-yl hydrogen carbonate is sourced from PubChem (CID 54239186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).