(1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate

C6H9FO6 — CID 135144274

IUPAC(1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)OC(=O)O
InChIInChI=1S/C6H9FO6/c1-2-3(12-5(8)9)4(7)13-6(10)11/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeySQOAISNYUDGWRL-UHFFFAOYSA-N
MW196.13 g/mol
LogP1.45
Rot. Bonds4

About (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate

(1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate (PubChem CID 135144274) has the molecular formula C6H9FO6 and a molecular weight of 196.13 g/mol. Its IUPAC name is (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
PubChem CID135144274
Molecular FormulaC6H9FO6
Molecular Weight196.13 g/mol
Exact Mass196.04
IUPAC Name(1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)OC(=O)O
InChIInChI=1S/C6H9FO6/c1-2-3(12-5(8)9)4(7)13-6(10)11/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeySQOAISNYUDGWRL-UHFFFAOYSA-N
XLogP1.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate (CID 135144274) is (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate is CCC(OC(=O)O)C(F)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
The InChIKey is SQOAISNYUDGWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO6/c1-2-3(12-5(8)9)4(7)13-6(10)11/h3-4H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
(1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate has a molecular weight of 196.13 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 135144274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).