ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H16O3 — CID 13426901

IUPACethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(O)CC2
InChIInChI=1S/C11H16O3/c1-2-14-10(12)9-7-8-3-5-11(9,13)6-4-8/h3,5,8-9,13H,2,4,6-7H2,1H3
InChIKeyHYJFXTOXHKRXSI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.27
Rot. Bonds2

About ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 13426901) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID13426901
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(O)CC2
InChIInChI=1S/C11H16O3/c1-2-14-10(12)9-7-8-3-5-11(9,13)6-4-8/h3,5,8-9,13H,2,4,6-7H2,1H3
InChIKeyHYJFXTOXHKRXSI-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 13426901) is ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)C1CC2C=CC1(O)CC2.
What is the InChIKey of ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is HYJFXTOXHKRXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-10(12)9-7-8-3-5-11(9,13)6-4-8/h3,5,8-9,13H,2,4,6-7H2,1H3.
What are the key properties of ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 13426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).