tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate

C28H36O8 — CID 23634722

IUPACtetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C\C1=C(/C)c1ccccc1
InChIInChI=1S/C28H36O8/c1-7-20-17-27(23(29)33-8-2,24(30)34-9-3)28(25(31)35-10-4,26(32)36-11-5)18-22(20)19(6)21-15-13-12-14-16-21/h7,12-16H,8-11,17-18H2,1-6H3/b20-7+,22-19-
InChIKeyOCHKPNWHMQBQDZ-OIRWBWIFSA-N
MW500.59 g/mol
LogP4.43
Rot. Bonds9

About tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate

tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate (PubChem CID 23634722) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate
PubChem CID23634722
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Nametetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C\C1=C(/C)c1ccccc1
InChIInChI=1S/C28H36O8/c1-7-20-17-27(23(29)33-8-2,24(30)34-9-3)28(25(31)35-10-4,26(32)36-11-5)18-22(20)19(6)21-15-13-12-14-16-21/h7,12-16H,8-11,17-18H2,1-6H3/b20-7+,22-19-
InChIKeyOCHKPNWHMQBQDZ-OIRWBWIFSA-N
XLogP4.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.43
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

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Frequently Asked Questions

What is the IUPAC name of tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate?
The IUPAC name of tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate (CID 23634722) is tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate?
The canonical SMILES for tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate is C/C=C1\CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C\C1=C(/C)c1ccccc1.
What is the InChIKey of tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate?
The InChIKey is OCHKPNWHMQBQDZ-OIRWBWIFSA-N. The full InChI is InChI=1S/C28H36O8/c1-7-20-17-27(23(29)33-8-2,24(30)34-9-3)28(25(31)35-10-4,26(32)36-11-5)18-22(20)19(6)21-15-13-12-14-16-21/h7,12-16H,8-11,17-18H2,1-6H3/b20-7+,22-19-.
What are the key properties of tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate?
tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate has a molecular weight of 500.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (4E,5Z)-4-ethylidene-5-(1-phenylethylidene)cyclohexane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 23634722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).