diethyl 2-but-2-ynylpropanedioate

C11H16O4 — CID 79460235

IUPACdiethyl 2-but-2-ynylpropanedioate
SMILESCC#CCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,5-6,8H2,1-3H3
InChIKeyYVMXASZMVGXHRQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.14
Rot. Bonds5

About diethyl 2-but-2-ynylpropanedioate

diethyl 2-but-2-ynylpropanedioate (PubChem CID 79460235) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is diethyl 2-but-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynylpropanedioate
PubChem CID79460235
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namediethyl 2-but-2-ynylpropanedioate
SMILESCC#CCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,5-6,8H2,1-3H3
InChIKeyYVMXASZMVGXHRQ-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.14
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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Related Compounds

diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
diethyl 2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 11460565
2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
CID 130220032
bis(but-2-ynyl) 2-butylpropanedioate
CID 130210013
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-(iodomethyl)propanedioate
CID 71339629
diethyl 2-hex-3-ynylpropanedioate
CID 57494783
cyclohexane;diethyl 2-(methoxymethyl)propanedioate
CID 174682479
but-2-yne;ethyl acetate
CID 175723988
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-2-ynylpropanedioate?
The IUPAC name of diethyl 2-but-2-ynylpropanedioate (CID 79460235) is diethyl 2-but-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-but-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-but-2-ynylpropanedioate is CC#CCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynylpropanedioate?
The InChIKey is YVMXASZMVGXHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,5-6,8H2,1-3H3.
What are the key properties of diethyl 2-but-2-ynylpropanedioate?
diethyl 2-but-2-ynylpropanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-2-ynylpropanedioate is sourced from PubChem (CID 79460235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).