bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

C16H18Cl2O6 — CID 139708572

IUPACbis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCC(C)COC(=O)C1=C(Cl)C(=O)C(C(=O)OCC(C)C)=C(Cl)C1=O
InChIInChI=1S/C16H18Cl2O6/c1-7(2)5-23-15(21)9-11(17)14(20)10(12(18)13(9)19)16(22)24-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyUVCUAKAUHLVQCK-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.52
Rot. Bonds6

About bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 139708572) has the molecular formula C16H18Cl2O6 and a molecular weight of 377.22 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID139708572
Molecular FormulaC16H18Cl2O6
Molecular Weight377.22 g/mol
Exact Mass376.05
IUPAC Namebis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCC(C)COC(=O)C1=C(Cl)C(=O)C(C(=O)OCC(C)C)=C(Cl)C1=O
InChIInChI=1S/C16H18Cl2O6/c1-7(2)5-23-15(21)9-11(17)14(20)10(12(18)13(9)19)16(22)24-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyUVCUAKAUHLVQCK-UHFFFAOYSA-N
XLogP2.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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 bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (CID 139708572) is bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is CC(C)COC(=O)C1=C(Cl)C(=O)C(C(=O)OCC(C)C)=C(Cl)C1=O.
What is the InChIKey of bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is UVCUAKAUHLVQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O6/c1-7(2)5-23-15(21)9-11(17)14(20)10(12(18)13(9)19)16(22)24-6-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 377.22 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 139708572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).