1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate

C8H14O9 — CID 87918365

IUPAC1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate
SMILESCC(COC(=O)O)OC(=O)O.COC(=O)OC
InChIInChI=1S/C5H8O6.C3H6O3/c1-3(11-5(8)9)2-10-4(6)7;1-5-3(4)6-2/h3H,2H2,1H3,(H,6,7)(H,8,9);1-2H3
InChIKeyXLHGSOYGMOACQI-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.16
Rot. Bonds3

About 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate

1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate (PubChem CID 87918365) has the molecular formula C8H14O9 and a molecular weight of 254.19 g/mol. Its IUPAC name is 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate.

Molecular Properties

Compound Name1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate
PubChem CID87918365
Molecular FormulaC8H14O9
Molecular Weight254.19 g/mol
Exact Mass254.06
IUPAC Name1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate
SMILESCC(COC(=O)O)OC(=O)O.COC(=O)OC
InChIInChI=1S/C5H8O6.C3H6O3/c1-3(11-5(8)9)2-10-4(6)7;1-5-3(4)6-2/h3H,2H2,1H3,(H,6,7)(H,8,9);1-2H3
InChIKeyXLHGSOYGMOACQI-UHFFFAOYSA-N
XLogP1.16
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate?
The IUPAC name of 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate (CID 87918365) is 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate.
What is the SMILES notation for 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate?
The canonical SMILES for 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate is CC(COC(=O)O)OC(=O)O.COC(=O)OC.
What is the InChIKey of 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate?
The InChIKey is XLHGSOYGMOACQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6.C3H6O3/c1-3(11-5(8)9)2-10-4(6)7;1-5-3(4)6-2/h3H,2H2,1H3,(H,6,7)(H,8,9);1-2H3.
What are the key properties of 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate?
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate has a molecular weight of 254.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate is sourced from PubChem (CID 87918365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).