ethynyl prop-2-ynoate

C5H2O2 — CID 57081493

IUPACethynyl prop-2-ynoate
SMILESC#COC(=O)C#C
InChIInChI=1S/C5H2O2/c1-3-5(6)7-4-2/h1-2H
InChIKeyCCYIISFQIFJUCO-UHFFFAOYSA-N
MW94.07 g/mol
LogP-0.25
Rot. Bonds

About ethynyl prop-2-ynoate

ethynyl prop-2-ynoate (PubChem CID 57081493) has the molecular formula C5H2O2 and a molecular weight of 94.07 g/mol. Its IUPAC name is ethynyl prop-2-ynoate.

Molecular Properties

Compound Nameethynyl prop-2-ynoate
PubChem CID57081493
Molecular FormulaC5H2O2
Molecular Weight94.07 g/mol
Exact Mass94.01
IUPAC Nameethynyl prop-2-ynoate
SMILESC#COC(=O)C#C
InChIInChI=1S/C5H2O2/c1-3-5(6)7-4-2/h1-2H
InChIKeyCCYIISFQIFJUCO-UHFFFAOYSA-N
XLogP-0.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.07
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethene;ethynyl hydrogen carbonate
CID 118039781
cyclohexane;ethynyl acetate
CID 67830514
ethyl prop-2-ynoate
CID 12182
iodomethyl prop-2-ynoate
CID 89038974
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
6-prop-2-ynoyloxyhexyl prop-2-ynoate
CID 26794654
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
ethynyl 2-bromo-2-methylpropanoate
CID 87678034
2-bromoethyl prop-2-ynoate
CID 13117531
cyclobutyl prop-2-ynoate
CID 150860438
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
CID 10976681
diethynyl 2-ethenylpropanedioate
CID 88599686

Frequently Asked Questions

What is the IUPAC name of ethynyl prop-2-ynoate?
The IUPAC name of ethynyl prop-2-ynoate (CID 57081493) is ethynyl prop-2-ynoate.
What is the SMILES notation for ethynyl prop-2-ynoate?
The canonical SMILES for ethynyl prop-2-ynoate is C#COC(=O)C#C.
What is the InChIKey of ethynyl prop-2-ynoate?
The InChIKey is CCYIISFQIFJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2O2/c1-3-5(6)7-4-2/h1-2H.
What are the key properties of ethynyl prop-2-ynoate?
ethynyl prop-2-ynoate has a molecular weight of 94.07 g/mol, XLogP of -0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl prop-2-ynoate is sourced from PubChem (CID 57081493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).