methoxycarbonyl methyl carbonate;hydrate

C4H8O6 — CID 142737158

IUPACmethoxycarbonyl methyl carbonate;hydrate
SMILESCOC(=O)OC(=O)OC.O
InChIInChI=1S/C4H6O5.H2O/c1-7-3(5)9-4(6)8-2;/h1-2H3;1H2
InChIKeyCLHHMKLGBJVFEO-UHFFFAOYSA-N
MW152.10 g/mol
LogP-0.29
Rot. Bonds

About methoxycarbonyl methyl carbonate;hydrate

methoxycarbonyl methyl carbonate;hydrate (PubChem CID 142737158) has the molecular formula C4H8O6 and a molecular weight of 152.10 g/mol. Its IUPAC name is methoxycarbonyl methyl carbonate;hydrate.

Molecular Properties

Compound Namemethoxycarbonyl methyl carbonate;hydrate
PubChem CID142737158
Molecular FormulaC4H8O6
Molecular Weight152.10 g/mol
Exact Mass152.03
IUPAC Namemethoxycarbonyl methyl carbonate;hydrate
SMILESCOC(=O)OC(=O)OC.O
InChIInChI=1S/C4H6O5.H2O/c1-7-3(5)9-4(6)8-2;/h1-2H3;1H2
InChIKeyCLHHMKLGBJVFEO-UHFFFAOYSA-N
XLogP-0.29
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.10
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl methyl carbonate;hydrate?
The IUPAC name of methoxycarbonyl methyl carbonate;hydrate (CID 142737158) is methoxycarbonyl methyl carbonate;hydrate.
What is the SMILES notation for methoxycarbonyl methyl carbonate;hydrate?
The canonical SMILES for methoxycarbonyl methyl carbonate;hydrate is COC(=O)OC(=O)OC.O.
What is the InChIKey of methoxycarbonyl methyl carbonate;hydrate?
The InChIKey is CLHHMKLGBJVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.H2O/c1-7-3(5)9-4(6)8-2;/h1-2H3;1H2.
What are the key properties of methoxycarbonyl methyl carbonate;hydrate?
methoxycarbonyl methyl carbonate;hydrate has a molecular weight of 152.10 g/mol, XLogP of -0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl methyl carbonate;hydrate is sourced from PubChem (CID 142737158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).