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

C12H16O4 — CID 13003697

IUPACdimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1(C)C(=O)OC
InChIInChI=1S/C12H16O4/c1-12(11(14)16-3)8-5-4-7(6-8)9(12)10(13)15-2/h4-5,7-9H,6H2,1-3H3
InChIKeyOEFLYAOCFDZVIS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.16
Rot. Bonds2

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

dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 13003697) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID13003697
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1(C)C(=O)OC
InChIInChI=1S/C12H16O4/c1-12(11(14)16-3)8-5-4-7(6-8)9(12)10(13)15-2/h4-5,7-9H,6H2,1-3H3
InChIKeyOEFLYAOCFDZVIS-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
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 dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 13003697) is dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(C2)C1(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is OEFLYAOCFDZVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(11(14)16-3)8-5-4-7(6-8)9(12)10(13)15-2/h4-5,7-9H,6H2,1-3H3.
What are the key properties of dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 13003697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).