ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate

C11H16O2 — CID 14958329

IUPACethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
SMILESCCOC(=O)/C=C1\CC2CCC1C2
InChIInChI=1S/C11H16O2/c1-2-13-11(12)7-10-6-8-3-4-9(10)5-8/h7-9H,2-6H2,1H3/b10-7+
InChIKeyXWKFXVNHWKJOMU-JXMROGBWSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds2

About ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate

ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate (PubChem CID 14958329) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
PubChem CID14958329
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
SMILESCCOC(=O)/C=C1\CC2CCC1C2
InChIInChI=1S/C11H16O2/c1-2-13-11(12)7-10-6-8-3-4-9(10)5-8/h7-9H,2-6H2,1H3/b10-7+
InChIKeyXWKFXVNHWKJOMU-JXMROGBWSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate (CID 14958329) is ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate is CCOC(=O)/C=C1\CC2CCC1C2.
What is the InChIKey of ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
The InChIKey is XWKFXVNHWKJOMU-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-11(12)7-10-6-8-3-4-9(10)5-8/h7-9H,2-6H2,1H3/b10-7+.
What are the key properties of ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-bicyclo[2.2.1]heptanylidene)acetate is sourced from PubChem (CID 14958329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).