bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate

C20H36O4 — CID 90311182

IUPACbis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate
SMILESCC(C)COC(=O)C(C(=O)OCC(C)C)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H36O4/c1-13(2)11-23-17(21)15(18(22)24-12-14(3)4)16(19(5,6)7)20(8,9)10/h13-14H,11-12H2,1-10H3
InChIKeyRUSJUKJSQAETBT-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.77
Rot. Bonds6

About bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate

bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate (PubChem CID 90311182) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate
PubChem CID90311182
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate
SMILESCC(C)COC(=O)C(C(=O)OCC(C)C)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H36O4/c1-13(2)11-23-17(21)15(18(22)24-12-14(3)4)16(19(5,6)7)20(8,9)10/h13-14H,11-12H2,1-10H3
InChIKeyRUSJUKJSQAETBT-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate (CID 90311182) is bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate is CC(C)COC(=O)C(C(=O)OCC(C)C)=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
The InChIKey is RUSJUKJSQAETBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-13(2)11-23-17(21)15(18(22)24-12-14(3)4)16(19(5,6)7)20(8,9)10/h13-14H,11-12H2,1-10H3.
What are the key properties of bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate?
bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate has a molecular weight of 340.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(2,2,4,4-tetramethylpentan-3-ylidene)propanedioate is sourced from PubChem (CID 90311182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).