[(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate

C6H5F3O6 — CID 90465382

IUPAC[(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate
SMILESO=C(O)O/C=C(\OC(=O)O)C(F)(F)CF
InChIInChI=1S/C6H5F3O6/c7-2-6(8,9)3(15-5(12)13)1-14-4(10)11/h1H,2H2,(H,10,11)(H,12,13)/b3-1-
InChIKeyIQWBIFVEGJUOGP-IWQZZHSRSA-N
MW230.09 g/mol
LogP1.82
Rot. Bonds4

About [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate

[(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate (PubChem CID 90465382) has the molecular formula C6H5F3O6 and a molecular weight of 230.09 g/mol. Its IUPAC name is [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate
PubChem CID90465382
Molecular FormulaC6H5F3O6
Molecular Weight230.09 g/mol
Exact Mass230.00
IUPAC Name[(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate
SMILESO=C(O)O/C=C(\OC(=O)O)C(F)(F)CF
InChIInChI=1S/C6H5F3O6/c7-2-6(8,9)3(15-5(12)13)1-14-4(10)11/h1H,2H2,(H,10,11)(H,12,13)/b3-1-
InChIKeyIQWBIFVEGJUOGP-IWQZZHSRSA-N
XLogP1.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate?
The IUPAC name of [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate (CID 90465382) is [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate is O=C(O)O/C=C(\OC(=O)O)C(F)(F)CF.
What is the InChIKey of [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate?
The InChIKey is IQWBIFVEGJUOGP-IWQZZHSRSA-N. The full InChI is InChI=1S/C6H5F3O6/c7-2-6(8,9)3(15-5(12)13)1-14-4(10)11/h1H,2H2,(H,10,11)(H,12,13)/b3-1-.
What are the key properties of [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate?
[(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate has a molecular weight of 230.09 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 90465382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).