diethyl 2-but-3-yn-2-ylidenepropanedioate

C11H14O4 — CID 59650926

IUPACdiethyl 2-but-3-yn-2-ylidenepropanedioate
SMILESC#CC(C)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H14O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h1H,6-7H2,2-4H3
InChIKeyIIKDHVKEAKJVBW-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.06
Rot. Bonds4

About diethyl 2-but-3-yn-2-ylidenepropanedioate

diethyl 2-but-3-yn-2-ylidenepropanedioate (PubChem CID 59650926) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is diethyl 2-but-3-yn-2-ylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-yn-2-ylidenepropanedioate
PubChem CID59650926
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namediethyl 2-but-3-yn-2-ylidenepropanedioate
SMILESC#CC(C)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H14O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h1H,6-7H2,2-4H3
InChIKeyIIKDHVKEAKJVBW-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
ethyl 2-methyl-3-oxoprop-2-enoate
CID 15062324
ethyl prop-2-ynoate
CID 12182
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
CID 159370772
CID 159370772
ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
CID 12721607
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
carbon dioxide;ethyl acetate
CID 86667926
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-yn-2-ylidenepropanedioate?
The IUPAC name of diethyl 2-but-3-yn-2-ylidenepropanedioate (CID 59650926) is diethyl 2-but-3-yn-2-ylidenepropanedioate.
What is the SMILES notation for diethyl 2-but-3-yn-2-ylidenepropanedioate?
The canonical SMILES for diethyl 2-but-3-yn-2-ylidenepropanedioate is C#CC(C)=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-yn-2-ylidenepropanedioate?
The InChIKey is IIKDHVKEAKJVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h1H,6-7H2,2-4H3.
What are the key properties of diethyl 2-but-3-yn-2-ylidenepropanedioate?
diethyl 2-but-3-yn-2-ylidenepropanedioate has a molecular weight of 210.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-yn-2-ylidenepropanedioate is sourced from PubChem (CID 59650926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).