carboxy hydrogen carbonate;dimethyl carbonate

C5H8O8 — CID 159834491

IUPACcarboxy hydrogen carbonate;dimethyl carbonate
SMILESCOC(=O)OC.O=C(O)OC(=O)O
InChIInChI=1S/C3H6O3.C2H2O5/c1-5-3(4)6-2;3-1(4)7-2(5)6/h1-2H3;(H,3,4)(H,5,6)
InChIKeyNNWQVBRBJVVLFX-UHFFFAOYSA-N
MW196.11 g/mol
LogP0.76
Rot. Bonds

About carboxy hydrogen carbonate;dimethyl carbonate

carboxy hydrogen carbonate;dimethyl carbonate (PubChem CID 159834491) has the molecular formula C5H8O8 and a molecular weight of 196.11 g/mol. Its IUPAC name is carboxy hydrogen carbonate;dimethyl carbonate.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;dimethyl carbonate
PubChem CID159834491
Molecular FormulaC5H8O8
Molecular Weight196.11 g/mol
Exact Mass196.02
IUPAC Namecarboxy hydrogen carbonate;dimethyl carbonate
SMILESCOC(=O)OC.O=C(O)OC(=O)O
InChIInChI=1S/C3H6O3.C2H2O5/c1-5-3(4)6-2;3-1(4)7-2(5)6/h1-2H3;(H,3,4)(H,5,6)
InChIKeyNNWQVBRBJVVLFX-UHFFFAOYSA-N
XLogP0.76
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 carboxy hydrogen carbonate;dimethyl carbonate?
The IUPAC name of carboxy hydrogen carbonate;dimethyl carbonate (CID 159834491) is carboxy hydrogen carbonate;dimethyl carbonate.
What is the SMILES notation for carboxy hydrogen carbonate;dimethyl carbonate?
The canonical SMILES for carboxy hydrogen carbonate;dimethyl carbonate is COC(=O)OC.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;dimethyl carbonate?
The InChIKey is NNWQVBRBJVVLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.C2H2O5/c1-5-3(4)6-2;3-1(4)7-2(5)6/h1-2H3;(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;dimethyl carbonate?
carboxy hydrogen carbonate;dimethyl carbonate has a molecular weight of 196.11 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;dimethyl carbonate is sourced from PubChem (CID 159834491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).