carboxyoxymethyl ethyl carbonate

C5H8O6 — CID 18509248

IUPACcarboxyoxymethyl ethyl carbonate
SMILESCCOC(=O)OCOC(=O)O
InChIInChI=1S/C5H8O6/c1-2-9-5(8)11-3-10-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyJALHJAVULQXUNO-UHFFFAOYSA-N
MW164.11 g/mol
LogP0.81
Rot. Bonds3

About carboxyoxymethyl ethyl carbonate

carboxyoxymethyl ethyl carbonate (PubChem CID 18509248) has the molecular formula C5H8O6 and a molecular weight of 164.11 g/mol. Its IUPAC name is carboxyoxymethyl ethyl carbonate.

Molecular Properties

Compound Namecarboxyoxymethyl ethyl carbonate
PubChem CID18509248
Molecular FormulaC5H8O6
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Namecarboxyoxymethyl ethyl carbonate
SMILESCCOC(=O)OCOC(=O)O
InChIInChI=1S/C5H8O6/c1-2-9-5(8)11-3-10-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyJALHJAVULQXUNO-UHFFFAOYSA-N
XLogP0.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 carboxyoxymethyl ethyl carbonate?
The IUPAC name of carboxyoxymethyl ethyl carbonate (CID 18509248) is carboxyoxymethyl ethyl carbonate.
What is the SMILES notation for carboxyoxymethyl ethyl carbonate?
The canonical SMILES for carboxyoxymethyl ethyl carbonate is CCOC(=O)OCOC(=O)O.
What is the InChIKey of carboxyoxymethyl ethyl carbonate?
The InChIKey is JALHJAVULQXUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6/c1-2-9-5(8)11-3-10-4(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of carboxyoxymethyl ethyl carbonate?
carboxyoxymethyl ethyl carbonate has a molecular weight of 164.11 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyoxymethyl ethyl carbonate is sourced from PubChem (CID 18509248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).