(2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate

C7H10F2O6 — CID 87194201

IUPAC(2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate
SMILESCCC(F)(OC(=O)O)C(C)(F)OC(=O)O
InChIInChI=1S/C7H10F2O6/c1-3-7(9,15-5(12)13)6(2,8)14-4(10)11/h3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyOBAJGSCSWYOPSM-UHFFFAOYSA-N
MW228.15 g/mol
LogP2.14
Rot. Bonds4

About (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate

(2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate (PubChem CID 87194201) has the molecular formula C7H10F2O6 and a molecular weight of 228.15 g/mol. Its IUPAC name is (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate
PubChem CID87194201
Molecular FormulaC7H10F2O6
Molecular Weight228.15 g/mol
Exact Mass228.04
IUPAC Name(2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate
SMILESCCC(F)(OC(=O)O)C(C)(F)OC(=O)O
InChIInChI=1S/C7H10F2O6/c1-3-7(9,15-5(12)13)6(2,8)14-4(10)11/h3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyOBAJGSCSWYOPSM-UHFFFAOYSA-N
XLogP2.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate?
The IUPAC name of (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate (CID 87194201) is (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate.
What is the SMILES notation for (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate?
The canonical SMILES for (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate is CCC(F)(OC(=O)O)C(C)(F)OC(=O)O.
What is the InChIKey of (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate?
The InChIKey is OBAJGSCSWYOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O6/c1-3-7(9,15-5(12)13)6(2,8)14-4(10)11/h3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate?
(2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate has a molecular weight of 228.15 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-2,3-difluoropentan-3-yl) hydrogen carbonate is sourced from PubChem (CID 87194201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).