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

C14H20O4 — CID 12548515

IUPACethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-3-17-12(15)9-14(13(16)18-4-2)8-10-5-6-11(14)7-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyNKPPKFXHDPZNSL-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds5

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

ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12548515) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12548515
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC2C=CC1C2
InChIInChI=1S/C14H20O4/c1-3-17-12(15)9-14(13(16)18-4-2)8-10-5-6-11(14)7-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyNKPPKFXHDPZNSL-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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 ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12548515) is ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)CC1(C(=O)OCC)CC2C=CC1C2.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NKPPKFXHDPZNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-17-12(15)9-14(13(16)18-4-2)8-10-5-6-11(14)7-10/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12548515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).