bis(but-3-ynyl) 2-ethylpropanedioate

C13H16O4 — CID 130209965

IUPACbis(but-3-ynyl) 2-ethylpropanedioate
SMILESC#CCCOC(=O)C(CC)C(=O)OCCC#C
InChIInChI=1S/C13H16O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h1-2,11H,6-10H2,3H3
InChIKeyIEGKNIRQBJIXFI-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.15
Rot. Bonds7

About bis(but-3-ynyl) 2-ethylpropanedioate

bis(but-3-ynyl) 2-ethylpropanedioate (PubChem CID 130209965) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is bis(but-3-ynyl) 2-ethylpropanedioate.

Molecular Properties

Compound Namebis(but-3-ynyl) 2-ethylpropanedioate
PubChem CID130209965
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebis(but-3-ynyl) 2-ethylpropanedioate
SMILESC#CCCOC(=O)C(CC)C(=O)OCCC#C
InChIInChI=1S/C13H16O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h1-2,11H,6-10H2,3H3
InChIKeyIEGKNIRQBJIXFI-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-ynyl) 2-ethylpropanedioate?
The IUPAC name of bis(but-3-ynyl) 2-ethylpropanedioate (CID 130209965) is bis(but-3-ynyl) 2-ethylpropanedioate.
What is the SMILES notation for bis(but-3-ynyl) 2-ethylpropanedioate?
The canonical SMILES for bis(but-3-ynyl) 2-ethylpropanedioate is C#CCCOC(=O)C(CC)C(=O)OCCC#C.
What is the InChIKey of bis(but-3-ynyl) 2-ethylpropanedioate?
The InChIKey is IEGKNIRQBJIXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h1-2,11H,6-10H2,3H3.
What are the key properties of bis(but-3-ynyl) 2-ethylpropanedioate?
bis(but-3-ynyl) 2-ethylpropanedioate has a molecular weight of 236.27 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-ynyl) 2-ethylpropanedioate is sourced from PubChem (CID 130209965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).