but-2-ynyl prop-2-enoate

C7H8O2 — CID 14910874

IUPACbut-2-ynyl prop-2-enoate
SMILESC=CC(=O)OCC#CC
InChIInChI=1S/C7H8O2/c1-3-5-6-9-7(8)4-2/h4H,2,6H2,1H3
InChIKeyISPKMGNOCNJIJM-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.74
Rot. Bonds2

About but-2-ynyl prop-2-enoate

but-2-ynyl prop-2-enoate (PubChem CID 14910874) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is but-2-ynyl prop-2-enoate.

Molecular Properties

Compound Namebut-2-ynyl prop-2-enoate
PubChem CID14910874
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namebut-2-ynyl prop-2-enoate
SMILESC=CC(=O)OCC#CC
InChIInChI=1S/C7H8O2/c1-3-5-6-9-7(8)4-2/h4H,2,6H2,1H3
InChIKeyISPKMGNOCNJIJM-UHFFFAOYSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enoyloxybut-2-ynyl prop-2-enoate
CID 11030671
2-(oxo-λ5-phosphanylidyne)ethyl prop-2-enoate
CID 87772316
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
methane;prop-2-enyl prop-2-enoate
CID 87568259
hydroxymethyl prop-2-enoate;hydrate
CID 88522890
but-2-ynyl 4-oxopentanoate
CID 159637270
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
dimethyl(2-prop-2-enoyloxyethyl)azanium fluoride
CID 87218145

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl prop-2-enoate?
The IUPAC name of but-2-ynyl prop-2-enoate (CID 14910874) is but-2-ynyl prop-2-enoate.
What is the SMILES notation for but-2-ynyl prop-2-enoate?
The canonical SMILES for but-2-ynyl prop-2-enoate is C=CC(=O)OCC#CC.
What is the InChIKey of but-2-ynyl prop-2-enoate?
The InChIKey is ISPKMGNOCNJIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-3-5-6-9-7(8)4-2/h4H,2,6H2,1H3.
What are the key properties of but-2-ynyl prop-2-enoate?
but-2-ynyl prop-2-enoate has a molecular weight of 124.14 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl prop-2-enoate is sourced from PubChem (CID 14910874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).