bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate

C15H26O4 — CID 171777591

IUPACbis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
SMILESC=CC(C)C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-7-12(6)13(14(16)18-8-10(2)3)15(17)19-9-11(4)5/h7,10-13H,1,8-9H2,2-6H3
InChIKeyPXDJDYSPDBRUNN-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.82
Rot. Bonds8

About bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate

bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate (PubChem CID 171777591) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
PubChem CID171777591
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namebis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
SMILESC=CC(C)C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-7-12(6)13(14(16)18-8-10(2)3)15(17)19-9-11(4)5/h7,10-13H,1,8-9H2,2-6H3
InChIKeyPXDJDYSPDBRUNN-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate (CID 171777591) is bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate is C=CC(C)C(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate?
The InChIKey is PXDJDYSPDBRUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-12(6)13(14(16)18-8-10(2)3)15(17)19-9-11(4)5/h7,10-13H,1,8-9H2,2-6H3.
What are the key properties of bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate?
bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate has a molecular weight of 270.37 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate is sourced from PubChem (CID 171777591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).