ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate

C11H16O2 — CID 122519867

IUPACethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC2CCC1CC2
InChIInChI=1S/C11H16O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8/h7-9H,2-6H2,1H3
InChIKeyZJMWOBQXAJZHTL-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds2

About ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate

ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 122519867) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID122519867
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC2CCC1CC2
InChIInChI=1S/C11H16O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8/h7-9H,2-6H2,1H3
InChIKeyZJMWOBQXAJZHTL-UHFFFAOYSA-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

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Related Compounds

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ethyl (5R)-5-(2-hydroxyethyl)cyclopentene-1-carboxylate
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ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
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ethyl 6-carbamoyl-5-methylcyclohexene-1-carboxylate
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ethyl 5-amino-3-cyclopropylthiophene-2-carboxylate
CID 136575637
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 139024699
ethyl 4-cyclopropylpyrimidine-5-carboxylate
CID 22831718
ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate;hydrochloride
CID 163326154
ethyl 2-cyclopropyl-4-fluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 122519867) is ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate is CCOC(=O)C1=CC2CCC1CC2.
What is the InChIKey of ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is ZJMWOBQXAJZHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8/h7-9H,2-6H2,1H3.
What are the key properties of ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate?
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate 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 bicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 122519867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).