methyl hydrogen carbonate;hydrate

C4H10O7 — CID 172844489

IUPACmethyl hydrogen carbonate;hydrate
SMILESCOC(=O)O.COC(=O)O.O
InChIInChI=1S/2C2H4O3.H2O/c2*1-5-2(3)4;/h2*1H3,(H,3,4);1H2
InChIKeyXFSXXTALAPWGOI-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.20
Rot. Bonds

About methyl hydrogen carbonate;hydrate

methyl hydrogen carbonate;hydrate (PubChem CID 172844489) has the molecular formula C4H10O7 and a molecular weight of 170.12 g/mol. Its IUPAC name is methyl hydrogen carbonate;hydrate.

Molecular Properties

Compound Namemethyl hydrogen carbonate;hydrate
PubChem CID172844489
Molecular FormulaC4H10O7
Molecular Weight170.12 g/mol
Exact Mass170.04
IUPAC Namemethyl hydrogen carbonate;hydrate
SMILESCOC(=O)O.COC(=O)O.O
InChIInChI=1S/2C2H4O3.H2O/c2*1-5-2(3)4;/h2*1H3,(H,3,4);1H2
InChIKeyXFSXXTALAPWGOI-UHFFFAOYSA-N
XLogP-0.20
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen carbonate;hydrate?
The IUPAC name of methyl hydrogen carbonate;hydrate (CID 172844489) is methyl hydrogen carbonate;hydrate.
What is the SMILES notation for methyl hydrogen carbonate;hydrate?
The canonical SMILES for methyl hydrogen carbonate;hydrate is COC(=O)O.COC(=O)O.O.
What is the InChIKey of methyl hydrogen carbonate;hydrate?
The InChIKey is XFSXXTALAPWGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O3.H2O/c2*1-5-2(3)4;/h2*1H3,(H,3,4);1H2.
What are the key properties of methyl hydrogen carbonate;hydrate?
methyl hydrogen carbonate;hydrate has a molecular weight of 170.12 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen carbonate;hydrate is sourced from PubChem (CID 172844489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).