dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H18O4 — CID 67802456

IUPACdimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=CC1CC2CC1C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-7-5-8-6-9(7)11(13(15)17-3)10(8)12(14)16-2/h4,7-11H,1,5-6H2,2-3H3
InChIKeyADQMABBWLCBPRB-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.41
Rot. Bonds3

About dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 67802456) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID67802456
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=CC1CC2CC1C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-7-5-8-6-9(7)11(13(15)17-3)10(8)12(14)16-2/h4,7-11H,1,5-6H2,2-3H3
InChIKeyADQMABBWLCBPRB-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.41
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 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 67802456) is dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate is C=CC1CC2CC1C(C(=O)OC)C2C(=O)OC.
What is the InChIKey of dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ADQMABBWLCBPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-7-5-8-6-9(7)11(13(15)17-3)10(8)12(14)16-2/h4,7-11H,1,5-6H2,2-3H3.
What are the key properties of dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 67802456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).