bis(but-2-ynyl) 2-butan-2-ylpropanedioate

C15H20O4 — CID 130210137

IUPACbis(but-2-ynyl) 2-butan-2-ylpropanedioate
SMILESCC#CCOC(=O)C(C(=O)OCC#CC)C(C)CC
InChIInChI=1S/C15H20O4/c1-5-8-10-18-14(16)13(12(4)7-3)15(17)19-11-9-6-2/h12-13H,7,10-11H2,1-4H3
InChIKeyKEUPHOLPLBYSQH-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.78
Rot. Bonds6

About bis(but-2-ynyl) 2-butan-2-ylpropanedioate

bis(but-2-ynyl) 2-butan-2-ylpropanedioate (PubChem CID 130210137) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is bis(but-2-ynyl) 2-butan-2-ylpropanedioate.

Molecular Properties

Compound Namebis(but-2-ynyl) 2-butan-2-ylpropanedioate
PubChem CID130210137
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namebis(but-2-ynyl) 2-butan-2-ylpropanedioate
SMILESCC#CCOC(=O)C(C(=O)OCC#CC)C(C)CC
InChIInChI=1S/C15H20O4/c1-5-8-10-18-14(16)13(12(4)7-3)15(17)19-11-9-6-2/h12-13H,7,10-11H2,1-4H3
InChIKeyKEUPHOLPLBYSQH-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(but-2-ynyl) 2-butan-2-ylpropanedioate?
The IUPAC name of bis(but-2-ynyl) 2-butan-2-ylpropanedioate (CID 130210137) is bis(but-2-ynyl) 2-butan-2-ylpropanedioate.
What is the SMILES notation for bis(but-2-ynyl) 2-butan-2-ylpropanedioate?
The canonical SMILES for bis(but-2-ynyl) 2-butan-2-ylpropanedioate is CC#CCOC(=O)C(C(=O)OCC#CC)C(C)CC.
What is the InChIKey of bis(but-2-ynyl) 2-butan-2-ylpropanedioate?
The InChIKey is KEUPHOLPLBYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-8-10-18-14(16)13(12(4)7-3)15(17)19-11-9-6-2/h12-13H,7,10-11H2,1-4H3.
What are the key properties of bis(but-2-ynyl) 2-butan-2-ylpropanedioate?
bis(but-2-ynyl) 2-butan-2-ylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-ynyl) 2-butan-2-ylpropanedioate is sourced from PubChem (CID 130210137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).