3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C11H16O4 — CID 14477114

IUPAC3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)CC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-15-9(12)5-8-6-2-3-7(4-6)10(8)11(13)14/h6-8,10H,2-5H2,1H3,(H,13,14)
InChIKeySIONJECNYSXZND-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds3

About 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 14477114) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID14477114
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)CC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-15-9(12)5-8-6-2-3-7(4-6)10(8)11(13)14/h6-8,10H,2-5H2,1H3,(H,13,14)
InChIKeySIONJECNYSXZND-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 14477114) is 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)CC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SIONJECNYSXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-9(12)5-8-6-2-3-7(4-6)10(8)11(13)14/h6-8,10H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 14477114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).