2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate

C9H11F3O12 — CID 87992144

IUPAC2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate
SMILESCC(F)(OC(=O)O)C(F)(F)OC(=O)O.O=C(O)OCCOC(=O)O
InChIInChI=1S/C5H5F3O6.C4H6O6/c1-4(6,13-2(9)10)5(7,8)14-3(11)12;5-3(6)9-1-2-10-4(7)8/h1H3,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8)
InChIKeyDCGQRYAAOSXMEA-UHFFFAOYSA-N
MW368.17 g/mol
LogP2.03
Rot. Bonds6

About 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate

2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate (PubChem CID 87992144) has the molecular formula C9H11F3O12 and a molecular weight of 368.17 g/mol. Its IUPAC name is 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate
PubChem CID87992144
Molecular FormulaC9H11F3O12
Molecular Weight368.17 g/mol
Exact Mass368.02
IUPAC Name2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate
SMILESCC(F)(OC(=O)O)C(F)(F)OC(=O)O.O=C(O)OCCOC(=O)O
InChIInChI=1S/C5H5F3O6.C4H6O6/c1-4(6,13-2(9)10)5(7,8)14-3(11)12;5-3(6)9-1-2-10-4(7)8/h1H3,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8)
InChIKeyDCGQRYAAOSXMEA-UHFFFAOYSA-N
XLogP2.03
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate?
The IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate (CID 87992144) is 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate.
What is the SMILES notation for 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate?
The canonical SMILES for 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate is CC(F)(OC(=O)O)C(F)(F)OC(=O)O.O=C(O)OCCOC(=O)O.
What is the InChIKey of 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate?
The InChIKey is DCGQRYAAOSXMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O6.C4H6O6/c1-4(6,13-2(9)10)5(7,8)14-3(11)12;5-3(6)9-1-2-10-4(7)8/h1H3,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8).
What are the key properties of 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate?
2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate has a molecular weight of 368.17 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87992144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).