1-carboxyoxypropan-2-yl hydrogen carbonate

C5H8O6 — CID 18183689

IUPAC1-carboxyoxypropan-2-yl hydrogen carbonate
SMILESCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C5H8O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyZEBXBLIKXVICMJ-UHFFFAOYSA-N
MW164.11 g/mol
LogP0.76
Rot. Bonds3

About 1-carboxyoxypropan-2-yl hydrogen carbonate

1-carboxyoxypropan-2-yl hydrogen carbonate (PubChem CID 18183689) has the molecular formula C5H8O6 and a molecular weight of 164.11 g/mol. Its IUPAC name is 1-carboxyoxypropan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1-carboxyoxypropan-2-yl hydrogen carbonate
PubChem CID18183689
Molecular FormulaC5H8O6
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Name1-carboxyoxypropan-2-yl hydrogen carbonate
SMILESCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C5H8O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyZEBXBLIKXVICMJ-UHFFFAOYSA-N
XLogP0.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-carboxyoxypropan-2-yl hydrogen carbonate?
The IUPAC name of 1-carboxyoxypropan-2-yl hydrogen carbonate (CID 18183689) is 1-carboxyoxypropan-2-yl hydrogen carbonate.
What is the SMILES notation for 1-carboxyoxypropan-2-yl hydrogen carbonate?
The canonical SMILES for 1-carboxyoxypropan-2-yl hydrogen carbonate is CC(COC(=O)O)OC(=O)O.
What is the InChIKey of 1-carboxyoxypropan-2-yl hydrogen carbonate?
The InChIKey is ZEBXBLIKXVICMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 1-carboxyoxypropan-2-yl hydrogen carbonate?
1-carboxyoxypropan-2-yl hydrogen carbonate has a molecular weight of 164.11 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyoxypropan-2-yl hydrogen carbonate is sourced from PubChem (CID 18183689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).