tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate

C28H28O8 — CID 101226398

IUPACtetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C)=C(c2ccccc2)C(C(=O)OC)(C(=O)OC)C(C)=C1c1ccccc1
InChIInChI=1S/C28H28O8/c1-17-21(19-13-9-7-10-14-19)28(25(31)35-5,26(32)36-6)18(2)22(20-15-11-8-12-16-20)27(17,23(29)33-3)24(30)34-4/h7-16H,1-6H3
InChIKeyCEHBVOSUOGPUCJ-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.61
Rot. Bonds6

About tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate

tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate (PubChem CID 101226398) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
PubChem CID101226398
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Nametetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C)=C(c2ccccc2)C(C(=O)OC)(C(=O)OC)C(C)=C1c1ccccc1
InChIInChI=1S/C28H28O8/c1-17-21(19-13-9-7-10-14-19)28(25(31)35-5,26(32)36-6)18(2)22(20-15-11-8-12-16-20)27(17,23(29)33-3)24(30)34-4/h7-16H,1-6H3
InChIKeyCEHBVOSUOGPUCJ-UHFFFAOYSA-N
XLogP3.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
CID 126715852
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
CID 71418523
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl hydrogen carbonate;2-phenylphenol
CID 67829227
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate
CID 126715914
6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 100990354
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563

Frequently Asked Questions

What is the IUPAC name of tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate?
The IUPAC name of tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate (CID 101226398) is tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate is COC(=O)C1(C(=O)OC)C(C)=C(c2ccccc2)C(C(=O)OC)(C(=O)OC)C(C)=C1c1ccccc1.
What is the InChIKey of tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate?
The InChIKey is CEHBVOSUOGPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O8/c1-17-21(19-13-9-7-10-14-19)28(25(31)35-5,26(32)36-6)18(2)22(20-15-11-8-12-16-20)27(17,23(29)33-3)24(30)34-4/h7-16H,1-6H3.
What are the key properties of tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate?
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate has a molecular weight of 492.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 101226398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).