methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate

C11H14O3 — CID 14194543

IUPACmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CC2C=CC1C2
InChIInChI=1S/C11H14O3/c1-14-11(13)6-10(12)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyVIQZCXTYOYMBSX-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds3

About methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate

methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate (PubChem CID 14194543) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate
PubChem CID14194543
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CC2C=CC1C2
InChIInChI=1S/C11H14O3/c1-14-11(13)6-10(12)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyVIQZCXTYOYMBSX-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate (CID 14194543) is methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate is COC(=O)CC(=O)C1CC2C=CC1C2.
What is the InChIKey of methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
The InChIKey is VIQZCXTYOYMBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-14-11(13)6-10(12)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3.
What are the key properties of methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate?
methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate has a molecular weight of 194.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate is sourced from PubChem (CID 14194543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).