1-hydroxypropyl hydrogen carbonate

C4H8O4 — CID 19428938

IUPAC1-hydroxypropyl hydrogen carbonate
SMILESCCC(O)OC(=O)O
InChIInChI=1S/C4H8O4/c1-2-3(5)8-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKeyXYOKBANRFFBZMM-UHFFFAOYSA-N
MW120.10 g/mol
LogP0.41
Rot. Bonds2

About 1-hydroxypropyl hydrogen carbonate

1-hydroxypropyl hydrogen carbonate (PubChem CID 19428938) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 1-hydroxypropyl hydrogen carbonate.

Molecular Properties

Compound Name1-hydroxypropyl hydrogen carbonate
PubChem CID19428938
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name1-hydroxypropyl hydrogen carbonate
SMILESCCC(O)OC(=O)O
InChIInChI=1S/C4H8O4/c1-2-3(5)8-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKeyXYOKBANRFFBZMM-UHFFFAOYSA-N
XLogP0.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl hydrogen carbonate?
The IUPAC name of 1-hydroxypropyl hydrogen carbonate (CID 19428938) is 1-hydroxypropyl hydrogen carbonate.
What is the SMILES notation for 1-hydroxypropyl hydrogen carbonate?
The canonical SMILES for 1-hydroxypropyl hydrogen carbonate is CCC(O)OC(=O)O.
What is the InChIKey of 1-hydroxypropyl hydrogen carbonate?
The InChIKey is XYOKBANRFFBZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4/c1-2-3(5)8-4(6)7/h3,5H,2H2,1H3,(H,6,7).
What are the key properties of 1-hydroxypropyl hydrogen carbonate?
1-hydroxypropyl hydrogen carbonate has a molecular weight of 120.10 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl hydrogen carbonate is sourced from PubChem (CID 19428938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).