tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

C20H28O8 — CID 12580813

IUPACtetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)C1C2C=CC(C1C(=O)OCC)C(C(=O)OCC)C2C(=O)OCC
InChIInChI=1S/C20H28O8/c1-5-25-17(21)13-11-9-10-12(14(13)18(22)26-6-2)16(20(24)28-8-4)15(11)19(23)27-7-3/h9-16H,5-8H2,1-4H3
InChIKeyYIJKWGOBWTWJET-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.52
Rot. Bonds8

About tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (PubChem CID 12580813) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
PubChem CID12580813
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Nametetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)C1C2C=CC(C1C(=O)OCC)C(C(=O)OCC)C2C(=O)OCC
InChIInChI=1S/C20H28O8/c1-5-25-17(21)13-11-9-10-12(14(13)18(22)26-6-2)16(20(24)28-8-4)15(11)19(23)27-7-3/h9-16H,5-8H2,1-4H3
InChIKeyYIJKWGOBWTWJET-UHFFFAOYSA-N
XLogP1.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69045635
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
CID 135040910
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
ethyl (1R)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
CID 91001047
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766

Frequently Asked Questions

What is the IUPAC name of tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The IUPAC name of tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (CID 12580813) is tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is CCOC(=O)C1C2C=CC(C1C(=O)OCC)C(C(=O)OCC)C2C(=O)OCC.
What is the InChIKey of tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The InChIKey is YIJKWGOBWTWJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-5-25-17(21)13-11-9-10-12(14(13)18(22)26-6-2)16(20(24)28-8-4)15(11)19(23)27-7-3/h9-16H,5-8H2,1-4H3.
What are the key properties of tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 12580813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).