(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate

C10H12O6 — CID 22362113

IUPAC(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate
SMILESO=C(O)OC1C2C=CC(CC2)C1OC(=O)O
InChIInChI=1S/C10H12O6/c11-9(12)15-7-5-1-2-6(4-3-5)8(7)16-10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)
InChIKeyRKJZQNUZQFDFMV-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.71
Rot. Bonds2

About (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate

(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate (PubChem CID 22362113) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate
PubChem CID22362113
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate
SMILESO=C(O)OC1C2C=CC(CC2)C1OC(=O)O
InChIInChI=1S/C10H12O6/c11-9(12)15-7-5-1-2-6(4-3-5)8(7)16-10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)
InChIKeyRKJZQNUZQFDFMV-UHFFFAOYSA-N
XLogP1.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate?
The IUPAC name of (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate (CID 22362113) is (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate.
What is the SMILES notation for (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate?
The canonical SMILES for (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate is O=C(O)OC1C2C=CC(CC2)C1OC(=O)O.
What is the InChIKey of (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate?
The InChIKey is RKJZQNUZQFDFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c11-9(12)15-7-5-1-2-6(4-3-5)8(7)16-10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate?
(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate has a molecular weight of 228.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate is sourced from PubChem (CID 22362113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).