dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C11H12O5 — CID 85369491

IUPACdimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C2=O)C1C(=O)OC
InChIInChI=1S/C11H12O5/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-8H,1-2H3
InChIKeyBFVUOSWPQRDAKK-UHFFFAOYSA-N
MW224.21 g/mol
LogP-0.05
Rot. Bonds2

About dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 85369491) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID85369491
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namedimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C2=O)C1C(=O)OC
InChIInChI=1S/C11H12O5/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-8H,1-2H3
InChIKeyBFVUOSWPQRDAKK-UHFFFAOYSA-N
XLogP-0.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Dimethyl carbate
CID 10921747
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
2-Methyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 98465
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 85369491) is dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(C2=O)C1C(=O)OC.
What is the InChIKey of dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BFVUOSWPQRDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-8H,1-2H3.
What are the key properties of dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 224.21 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 85369491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).