ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H16O3 — CID 118520826

IUPACethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)C1O
InChIInChI=1S/C11H16O3/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h3,5,7-10,12H,2,4,6H2,1H3
InChIKeyNFQGJSJIIRJUCO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.12
Rot. Bonds2

About ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 118520826) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID118520826
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)C1O
InChIInChI=1S/C11H16O3/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h3,5,7-10,12H,2,4,6H2,1H3
InChIKeyNFQGJSJIIRJUCO-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 159886793
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20525128
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 118520826) is ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)C1C2C=CC(CC2)C1O.
What is the InChIKey of ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is NFQGJSJIIRJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h3,5,7-10,12H,2,4,6H2,1H3.
What are the key properties of ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 118520826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).