3H-dioxol-4-yl methyl carbonate

C5H6O5 — CID 140557809

IUPAC3H-dioxol-4-yl methyl carbonate
SMILESCOC(=O)OC1=COOC1
InChIInChI=1S/C5H6O5/c1-7-5(6)10-4-2-8-9-3-4/h2H,3H2,1H3
InChIKeyKQZHQVBCGMHSGB-UHFFFAOYSA-N
MW146.10 g/mol
LogP0.57
Rot. Bonds1

About 3H-dioxol-4-yl methyl carbonate

3H-dioxol-4-yl methyl carbonate (PubChem CID 140557809) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is 3H-dioxol-4-yl methyl carbonate.

Molecular Properties

Compound Name3H-dioxol-4-yl methyl carbonate
PubChem CID140557809
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Name3H-dioxol-4-yl methyl carbonate
SMILESCOC(=O)OC1=COOC1
InChIInChI=1S/C5H6O5/c1-7-5(6)10-4-2-8-9-3-4/h2H,3H2,1H3
InChIKeyKQZHQVBCGMHSGB-UHFFFAOYSA-N
XLogP0.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-1,3-dioxol-2-one
CID 14966433
4-(Methoxymethyl)-1,3-dioxol-2-one
CID 20537317
4-(Ethylperoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 20720716
4-Methyl-5-(methylperoxymethyl)-1,3-dioxol-2-one
CID 21355716
5-methoxy-4H-1,3-dioxin-2-one
CID 89056103
Methyl (2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 90440419
4-(Hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882285
4-(Ethoxymethyl)-1,3-dioxol-2-one
CID 118972507
Ethyl (2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 122697542
4-(Propoxymethyl)-1,3-dioxol-2-one
CID 141316236
4-(Ethenoxymethyl)-1,3-dioxol-2-one
CID 141356839
Ethane;4-(methoxymethyl)-1,3-dioxol-2-one
CID 143334465

Frequently Asked Questions

What is the IUPAC name of 3H-dioxol-4-yl methyl carbonate?
The IUPAC name of 3H-dioxol-4-yl methyl carbonate (CID 140557809) is 3H-dioxol-4-yl methyl carbonate.
What is the SMILES notation for 3H-dioxol-4-yl methyl carbonate?
The canonical SMILES for 3H-dioxol-4-yl methyl carbonate is COC(=O)OC1=COOC1.
What is the InChIKey of 3H-dioxol-4-yl methyl carbonate?
The InChIKey is KQZHQVBCGMHSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c1-7-5(6)10-4-2-8-9-3-4/h2H,3H2,1H3.
What are the key properties of 3H-dioxol-4-yl methyl carbonate?
3H-dioxol-4-yl methyl carbonate has a molecular weight of 146.10 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dioxol-4-yl methyl carbonate is sourced from PubChem (CID 140557809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).