5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid

C9H10O5 — CID 22020054

IUPAC5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2CC1CO2
InChIInChI=1S/C9H10O5/c1-13-9(12)6-4-2-5(14-3-4)7(6)8(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyPVSRQPXUFWZVML-UHFFFAOYSA-N
MW198.17 g/mol
LogP-0.04
Rot. Bonds2

About 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid

5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid (PubChem CID 22020054) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid
PubChem CID22020054
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2CC1CO2
InChIInChI=1S/C9H10O5/c1-13-9(12)6-4-2-5(14-3-4)7(6)8(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyPVSRQPXUFWZVML-UHFFFAOYSA-N
XLogP-0.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid (CID 22020054) is 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid is COC(=O)C1=C(C(=O)O)C2CC1CO2.
What is the InChIKey of 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid?
The InChIKey is PVSRQPXUFWZVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-13-9(12)6-4-2-5(14-3-4)7(6)8(10)11/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid?
5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid is sourced from PubChem (CID 22020054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).