ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

C13H20O5 — CID 167086259

IUPACethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1(C(O)OCC)OC2C=CC1CC2
InChIInChI=1S/C13H20O5/c1-3-16-11(14)13(12(15)17-4-2)9-5-7-10(18-13)8-6-9/h5,7,9-11,14H,3-4,6,8H2,1-2H3
InChIKeyHXEMIBKCHMXJMW-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.01
Rot. Bonds5

About ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 167086259) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID167086259
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1(C(O)OCC)OC2C=CC1CC2
InChIInChI=1S/C13H20O5/c1-3-16-11(14)13(12(15)17-4-2)9-5-7-10(18-13)8-6-9/h5,7,9-11,14H,3-4,6,8H2,1-2H3
InChIKeyHXEMIBKCHMXJMW-UHFFFAOYSA-N
XLogP1.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 10899289
diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
CID 14792534
diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 59371054
diethyl (1S,2R,6R,7R)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate
CID 10471296
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785
ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate
CID 102090299
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate
CID 565728
ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429229
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
ethyl 1-(3-ethoxy-2-hydroxy-3-oxopropyl)cyclopropane-1-carboxylate
CID 155619939

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 167086259) is ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)C1(C(O)OCC)OC2C=CC1CC2.
What is the InChIKey of ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is HXEMIBKCHMXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-16-11(14)13(12(15)17-4-2)9-5-7-10(18-13)8-6-9/h5,7,9-11,14H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 167086259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).