diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate

C12H24O9 — CID 87546918

IUPACdiethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
SMILESCCOC(=O)OC.CCOC(=O)OCC.COC(=O)OC
InChIInChI=1S/C5H10O3.C4H8O3.C3H6O3/c1-3-7-5(6)8-4-2;1-3-7-4(5)6-2;1-5-3(4)6-2/h3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyCYCWUPSOUXBFCK-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.37
Rot. Bonds3

About diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate

diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate (PubChem CID 87546918) has the molecular formula C12H24O9 and a molecular weight of 312.31 g/mol. Its IUPAC name is diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate.

Molecular Properties

Compound Namediethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
PubChem CID87546918
Molecular FormulaC12H24O9
Molecular Weight312.31 g/mol
Exact Mass312.14
IUPAC Namediethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
SMILESCCOC(=O)OC.CCOC(=O)OCC.COC(=O)OC
InChIInChI=1S/C5H10O3.C4H8O3.C3H6O3/c1-3-7-5(6)8-4-2;1-3-7-4(5)6-2;1-5-3(4)6-2/h3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyCYCWUPSOUXBFCK-UHFFFAOYSA-N
XLogP2.37
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 175269376
CID 175269376
ethanol;ethyl methyl carbonate
CID 161101393
CID 175796855
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magnesium;diethyl carbonate;hydride
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acetylene;diethyl carbonate
CID 87073597
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
methyl 2-amino-2-ethoxycarbonyloxyacetate
CID 134425335
ethyl methyl carbonate;prop-2-enyl hydrogen carbonate
CID 174592666
1,3-dioxane;ethyl methyl carbonate
CID 174876251
carbon dioxide;ethyl methyl carbonate;propane-1,2,3-triol;dihydrate
CID 160666750

Frequently Asked Questions

What is the IUPAC name of diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate?
The IUPAC name of diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate (CID 87546918) is diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate.
What is the SMILES notation for diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate?
The canonical SMILES for diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate is CCOC(=O)OC.CCOC(=O)OCC.COC(=O)OC.
What is the InChIKey of diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate?
The InChIKey is CYCWUPSOUXBFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C4H8O3.C3H6O3/c1-3-7-5(6)8-4-2;1-3-7-4(5)6-2;1-5-3(4)6-2/h3-4H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate?
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate has a molecular weight of 312.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate is sourced from PubChem (CID 87546918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).