[(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate

C9H12F2O9 — CID 137422313

IUPAC[(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate
SMILESCCOC(=O)OC(C)(F)F.O=C(O)O/C=C/OC(=O)O
InChIInChI=1S/C5H8F2O3.C4H4O6/c1-3-9-4(8)10-5(2,6)7;5-3(6)9-1-2-10-4(7)8/h3H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIEZMONKIJRMHQR-WLHGVMLRSA-N
MW302.18 g/mol
LogP2.62
Rot. Bonds4

About [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate

[(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate (PubChem CID 137422313) has the molecular formula C9H12F2O9 and a molecular weight of 302.18 g/mol. Its IUPAC name is [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate.

Molecular Properties

Compound Name[(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate
PubChem CID137422313
Molecular FormulaC9H12F2O9
Molecular Weight302.18 g/mol
Exact Mass302.04
IUPAC Name[(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate
SMILESCCOC(=O)OC(C)(F)F.O=C(O)O/C=C/OC(=O)O
InChIInChI=1S/C5H8F2O3.C4H4O6/c1-3-9-4(8)10-5(2,6)7;5-3(6)9-1-2-10-4(7)8/h3H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIEZMONKIJRMHQR-WLHGVMLRSA-N
XLogP2.62
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;[(E)-2-carboxyoxyethenyl] hydrogen carbonate;diethyl carbonate;fluoroethene
CID 173077026
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
bis(1,1,2,2,2-pentafluoroethyl) carbonate;ethyl 1,1,2,2,2-pentafluoroethyl carbonate
CID 161279187
ethyl 2-oxoethyl carbonate
CID 87169722
carbonic acid;diethyl carbonate;ethyl acetate
CID 174801545
CID 175796855
CID 175796855
carbonic acid;diethyl carbonate;ethenyl acetate
CID 174977930
2-tert-butylperoxyethenyl hydrogen carbonate
CID 150031597
ethyl fluoro carbonate
CID 18542699
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896

Frequently Asked Questions

What is the IUPAC name of [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate?
The IUPAC name of [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate (CID 137422313) is [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate.
What is the SMILES notation for [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate?
The canonical SMILES for [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate is CCOC(=O)OC(C)(F)F.O=C(O)O/C=C/OC(=O)O.
What is the InChIKey of [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate?
The InChIKey is IEZMONKIJRMHQR-WLHGVMLRSA-N. The full InChI is InChI=1S/C5H8F2O3.C4H4O6/c1-3-9-4(8)10-5(2,6)7;5-3(6)9-1-2-10-4(7)8/h3H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate?
[(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate has a molecular weight of 302.18 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate is sourced from PubChem (CID 137422313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).