carboxy 1-fluoroethyl carbonate

C4H5FO5 — CID 154402954

IUPACcarboxy 1-fluoroethyl carbonate
SMILESCC(F)OC(=O)OC(=O)O
InChIInChI=1S/C4H5FO5/c1-2(5)9-4(8)10-3(6)7/h2H,1H3,(H,6,7)
InChIKeyVTOKYGVCWVBIGE-UHFFFAOYSA-N
MW152.08 g/mol
LogP1.13
Rot. Bonds1

About carboxy 1-fluoroethyl carbonate

carboxy 1-fluoroethyl carbonate (PubChem CID 154402954) has the molecular formula C4H5FO5 and a molecular weight of 152.08 g/mol. Its IUPAC name is carboxy 1-fluoroethyl carbonate.

Molecular Properties

Compound Namecarboxy 1-fluoroethyl carbonate
PubChem CID154402954
Molecular FormulaC4H5FO5
Molecular Weight152.08 g/mol
Exact Mass152.01
IUPAC Namecarboxy 1-fluoroethyl carbonate
SMILESCC(F)OC(=O)OC(=O)O
InChIInChI=1S/C4H5FO5/c1-2(5)9-4(8)10-3(6)7/h2H,1H3,(H,6,7)
InChIKeyVTOKYGVCWVBIGE-UHFFFAOYSA-N
XLogP1.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.08
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-fluoroethyl carbonate?
The IUPAC name of carboxy 1-fluoroethyl carbonate (CID 154402954) is carboxy 1-fluoroethyl carbonate.
What is the SMILES notation for carboxy 1-fluoroethyl carbonate?
The canonical SMILES for carboxy 1-fluoroethyl carbonate is CC(F)OC(=O)OC(=O)O.
What is the InChIKey of carboxy 1-fluoroethyl carbonate?
The InChIKey is VTOKYGVCWVBIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO5/c1-2(5)9-4(8)10-3(6)7/h2H,1H3,(H,6,7).
What are the key properties of carboxy 1-fluoroethyl carbonate?
carboxy 1-fluoroethyl carbonate has a molecular weight of 152.08 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 1-fluoroethyl carbonate is sourced from PubChem (CID 154402954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).