ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H16O3 — CID 130397101

IUPACethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1C(C)=O
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11-9-5-4-8(6-9)10(11)7(2)13/h4-5,8-11H,3,6H2,1-2H3
InChIKeyRIWDXDGRZCDPHT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds3

About ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 130397101) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID130397101
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1C(C)=O
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11-9-5-4-8(6-9)10(11)7(2)13/h4-5,8-11H,3,6H2,1-2H3
InChIKeyRIWDXDGRZCDPHT-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 130397101) is ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1C2C=CC(C2)C1C(C)=O.
What is the InChIKey of ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RIWDXDGRZCDPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-12(14)11-9-5-4-8(6-9)10(11)7(2)13/h4-5,8-11H,3,6H2,1-2H3.
What are the key properties of ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 130397101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).