1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

C16H20O8 — CID 134086921

IUPAC1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC(C(=O)OC)=C(C(=O)OC)C1
InChIInChI=1S/C16H20O8/c1-5-23-15(19)11-7-9(13(17)21-3)10(14(18)22-4)8-12(11)16(20)24-6-2/h5-8H2,1-4H3
InChIKeySPKOUOZAODORCJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.85
Rot. Bonds6

About 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (PubChem CID 134086921) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
PubChem CID134086921
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC(C(=O)OC)=C(C(=O)OC)C1
InChIInChI=1S/C16H20O8/c1-5-23-15(19)11-7-9(13(17)21-3)10(14(18)22-4)8-12(11)16(20)24-6-2/h5-8H2,1-4H3
InChIKeySPKOUOZAODORCJ-UHFFFAOYSA-N
XLogP0.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate with MolForge

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Related Compounds

ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
CID 161082572
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 101419026
1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 58557119
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143531548
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate
CID 22392049

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The IUPAC name of 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (CID 134086921) is 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The canonical SMILES for 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)CC(C(=O)OC)=C(C(=O)OC)C1.
What is the InChIKey of 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The InChIKey is SPKOUOZAODORCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c1-5-23-15(19)11-7-9(13(17)21-3)10(14(18)22-4)8-12(11)16(20)24-6-2/h5-8H2,1-4H3.
What are the key properties of 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate has a molecular weight of 340.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 134086921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).