(1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O4 — CID 13306382

IUPAC(1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-3-16-12(14)8(2)17-13(15)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyXUVPTRSQTGLSHG-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds4

About (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 13306382) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID13306382
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-3-16-12(14)8(2)17-13(15)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyXUVPTRSQTGLSHG-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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 (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 13306382) is (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C(C)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XUVPTRSQTGLSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-12(14)8(2)17-13(15)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 13306382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).