tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate

C14H16O8 — CID 101243540

IUPACtetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C=CC1C(=O)OC
InChIInChI=1S/C14H16O8/c1-19-11(15)7-5-6-8(12(16)20-2)10(14(18)22-4)9(7)13(17)21-3/h5-8H,1-4H3
InChIKeyOWIMSWOQQWOXTA-UHFFFAOYSA-N
MW312.27 g/mol
LogP-0.22
Rot. Bonds4

About tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate

tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate (PubChem CID 101243540) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
PubChem CID101243540
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Nametetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C=CC1C(=O)OC
InChIInChI=1S/C14H16O8/c1-19-11(15)7-5-6-8(12(16)20-2)10(14(18)22-4)9(7)13(17)21-3/h5-8H,1-4H3
InChIKeyOWIMSWOQQWOXTA-UHFFFAOYSA-N
XLogP-0.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 5-0.22
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

dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate
CID 10021186
dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
CID 98398605
methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670722
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
CID 13082853
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
dimethyl (1R)-4-fluorocyclopent-2-ene-1,2-dicarboxylate
CID 135226188
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 123992707

Frequently Asked Questions

What is the IUPAC name of tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate (CID 101243540) is tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)C=CC1C(=O)OC.
What is the InChIKey of tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate?
The InChIKey is OWIMSWOQQWOXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O8/c1-19-11(15)7-5-6-8(12(16)20-2)10(14(18)22-4)9(7)13(17)21-3/h5-8H,1-4H3.
What are the key properties of tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate?
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate has a molecular weight of 312.27 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 101243540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).