(1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate

C7H12O7 — CID 19927086

IUPAC(1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate
SMILESCCOCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C7H12O7/c1-2-12-3-5(14-7(10)11)4-13-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyINCVPFSPNRHNNE-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.78
Rot. Bonds6

About (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate

(1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate (PubChem CID 19927086) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate
PubChem CID19927086
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate
SMILESCCOCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C7H12O7/c1-2-12-3-5(14-7(10)11)4-13-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyINCVPFSPNRHNNE-UHFFFAOYSA-N
XLogP0.78
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate (CID 19927086) is (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate is CCOCC(COC(=O)O)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate?
The InChIKey is INCVPFSPNRHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7/c1-2-12-3-5(14-7(10)11)4-13-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate?
(1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate has a molecular weight of 208.17 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-3-ethoxypropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 19927086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).