1-hydroxypropa-1,2-dienyl hydrogen carbonate

C4H4O4 — CID 87866056

IUPAC1-hydroxypropa-1,2-dienyl hydrogen carbonate
SMILESC=C=C(O)OC(=O)O
InChIInChI=1S/C4H4O4/c1-2-3(5)8-4(6)7/h5H,1H2,(H,6,7)
InChIKeyPQQJTCQEZMTSLI-UHFFFAOYSA-N
MW116.07 g/mol
LogP0.87
Rot. Bonds1

About 1-hydroxypropa-1,2-dienyl hydrogen carbonate

1-hydroxypropa-1,2-dienyl hydrogen carbonate (PubChem CID 87866056) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is 1-hydroxypropa-1,2-dienyl hydrogen carbonate.

Molecular Properties

Compound Name1-hydroxypropa-1,2-dienyl hydrogen carbonate
PubChem CID87866056
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Name1-hydroxypropa-1,2-dienyl hydrogen carbonate
SMILESC=C=C(O)OC(=O)O
InChIInChI=1S/C4H4O4/c1-2-3(5)8-4(6)7/h5H,1H2,(H,6,7)
InChIKeyPQQJTCQEZMTSLI-UHFFFAOYSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 50.87
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

carboxy hydrogen carbonate;hydrochloride
CID 141485807
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
dicarboxy carbonate
CID 18671322
dicarboxy carbonate;manganese
CID 174775106
azane;dicarboxy carbonate;zinc
CID 174882061
carboxy hydrogen carbonate;dichloromethane
CID 88783649
dicalcium;dicarboxy oxalate;hydride
CID 173334486
carboxy carboxyoxycarbonyl carbonate;hafnium;tantalum
CID 175230414
magnesium;bis(barium(2+));dicarboxy carbonate;hydride
CID 174349687
disodium;copper;dicarboxy carbonate;hydride
CID 175456993
carboxy hydrogen carbonate;ethanol
CID 175149724
carboxy hydrogen carbonate;3-methylpent-1-ene
CID 175053878

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropa-1,2-dienyl hydrogen carbonate?
The IUPAC name of 1-hydroxypropa-1,2-dienyl hydrogen carbonate (CID 87866056) is 1-hydroxypropa-1,2-dienyl hydrogen carbonate.
What is the SMILES notation for 1-hydroxypropa-1,2-dienyl hydrogen carbonate?
The canonical SMILES for 1-hydroxypropa-1,2-dienyl hydrogen carbonate is C=C=C(O)OC(=O)O.
What is the InChIKey of 1-hydroxypropa-1,2-dienyl hydrogen carbonate?
The InChIKey is PQQJTCQEZMTSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4/c1-2-3(5)8-4(6)7/h5H,1H2,(H,6,7).
What are the key properties of 1-hydroxypropa-1,2-dienyl hydrogen carbonate?
1-hydroxypropa-1,2-dienyl hydrogen carbonate has a molecular weight of 116.07 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropa-1,2-dienyl hydrogen carbonate is sourced from PubChem (CID 87866056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).