tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

C34H52O10 — CID 19888275

IUPACtetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCCCCCCOC(=O)C1=C(C(=O)OCCCCCC)C(=O)C(C(=O)OCCCCCC)=C(C(=O)OCCCCCC)C1=O
InChIInChI=1S/C34H52O10/c1-5-9-13-17-21-41-31(37)25-26(32(38)42-22-18-14-10-6-2)30(36)28(34(40)44-24-20-16-12-8-4)27(29(25)35)33(39)43-23-19-15-11-7-3/h5-24H2,1-4H3
InChIKeyGPUQLPNTZKLVMZ-UHFFFAOYSA-N
MW620.78 g/mol
LogP6.23
Rot. Bonds24

About tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (PubChem CID 19888275) has the molecular formula C34H52O10 and a molecular weight of 620.78 g/mol. Its IUPAC name is tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
PubChem CID19888275
Molecular FormulaC34H52O10
Molecular Weight620.78 g/mol
Exact Mass620.36
IUPAC Nametetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCCCCCCOC(=O)C1=C(C(=O)OCCCCCC)C(=O)C(C(=O)OCCCCCC)=C(C(=O)OCCCCCC)C1=O
InChIInChI=1S/C34H52O10/c1-5-9-13-17-21-41-31(37)25-26(32(38)42-22-18-14-10-6-2)30(36)28(34(40)44-24-20-16-12-8-4)27(29(25)35)33(39)43-23-19-15-11-7-3/h5-24H2,1-4H3
InChIKeyGPUQLPNTZKLVMZ-UHFFFAOYSA-N
XLogP6.23
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (CID 19888275) is tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is CCCCCCOC(=O)C1=C(C(=O)OCCCCCC)C(=O)C(C(=O)OCCCCCC)=C(C(=O)OCCCCCC)C1=O.
What is the InChIKey of tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The InChIKey is GPUQLPNTZKLVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O10/c1-5-9-13-17-21-41-31(37)25-26(32(38)42-22-18-14-10-6-2)30(36)28(34(40)44-24-20-16-12-8-4)27(29(25)35)33(39)43-23-19-15-11-7-3/h5-24H2,1-4H3.
What are the key properties of tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate has a molecular weight of 620.78 g/mol, XLogP of 6.23, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrahexyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 19888275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).