tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

C26H36O10 — CID 19888232

IUPACtetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C(=O)C(C(=O)OCC(C)C)=C(C(=O)OCC(C)C)C1=O
InChIInChI=1S/C26H36O10/c1-13(2)9-33-23(29)17-18(24(30)34-10-14(3)4)22(28)20(26(32)36-12-16(7)8)19(21(17)27)25(31)35-11-15(5)6/h13-16H,9-12H2,1-8H3
InChIKeyXNNFNLHQCHWYHX-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.53
Rot. Bonds12

About tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (PubChem CID 19888232) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
PubChem CID19888232
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Nametetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCC(C)COC(=O)C1=C(C(=O)OCC(C)C)C(=O)C(C(=O)OCC(C)C)=C(C(=O)OCC(C)C)C1=O
InChIInChI=1S/C26H36O10/c1-13(2)9-33-23(29)17-18(24(30)34-10-14(3)4)22(28)20(26(32)36-12-16(7)8)19(21(17)27)25(31)35-11-15(5)6/h13-16H,9-12H2,1-8H3
InChIKeyXNNFNLHQCHWYHX-UHFFFAOYSA-N
XLogP2.53
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.53
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': '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 tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (CID 19888232) is tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is CC(C)COC(=O)C1=C(C(=O)OCC(C)C)C(=O)C(C(=O)OCC(C)C)=C(C(=O)OCC(C)C)C1=O.
What is the InChIKey of tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The InChIKey is XNNFNLHQCHWYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O10/c1-13(2)9-33-23(29)17-18(24(30)34-10-14(3)4)22(28)20(26(32)36-12-16(7)8)19(21(17)27)25(31)35-11-15(5)6/h13-16H,9-12H2,1-8H3.
What are the key properties of tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate has a molecular weight of 508.56 g/mol, XLogP of 2.53, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 19888232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).