methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O4 — CID 22172282

IUPACmethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-3-17-11(14)8-13(12(15)16-2)7-9-4-5-10(13)6-9/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyWIRSDKDMWHAJQR-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22172282) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22172282
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-3-17-11(14)8-13(12(15)16-2)7-9-4-5-10(13)6-9/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyWIRSDKDMWHAJQR-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
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 methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22172282) is methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)CC1(C(=O)OC)CC2C=CC1C2.
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WIRSDKDMWHAJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-17-11(14)8-13(12(15)16-2)7-9-4-5-10(13)6-9/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).