ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H20O4 — CID 134429229

IUPACethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(C(C)OCC)O2
InChIInChI=1S/C13H20O4/c1-4-15-9(3)13-7-6-10(17-13)8-11(13)12(14)16-5-2/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyJOVRSUCLOZJYIE-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.69
Rot. Bonds5

About ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134429229) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134429229
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(C(C)OCC)O2
InChIInChI=1S/C13H20O4/c1-4-15-9(3)13-7-6-10(17-13)8-11(13)12(14)16-5-2/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyJOVRSUCLOZJYIE-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 91990324
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
ethyl (1S)-2,2-dicarbonochloridoylcyclopropane-1-carboxylate
CID 129386310
diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate
CID 57295600
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
CID 568159
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
CID 11148552
ethyl 5,5,7,7-tetramethylspiro[2.5]octane-2-carboxylate
CID 67102506

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134429229) is ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1CC2C=CC1(C(C)OCC)O2.
What is the InChIKey of ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JOVRSUCLOZJYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-15-9(3)13-7-6-10(17-13)8-11(13)12(14)16-5-2/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134429229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).