ethyl prop-2-ynoate

C5H6O2 — CID 12182

IUPACethyl prop-2-ynoate
SMILESC#CC(=O)OCC
InChIInChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3
InChIKeyFMVJYQGSRWVMQV-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.18
Rot. Bonds1

About ethyl prop-2-ynoate

ethyl prop-2-ynoate (PubChem CID 12182) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is ethyl prop-2-ynoate.

Molecular Properties

Compound Nameethyl prop-2-ynoate
PubChem CID12182
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Nameethyl prop-2-ynoate
SMILESC#CC(=O)OCC
InChIInChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3
InChIKeyFMVJYQGSRWVMQV-UHFFFAOYSA-N
XLogP0.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.18
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

ethyl prop-2-ynoate;propanoic acid
CID 175189820
ethane;3-ethylhexane;ethyl prop-2-ynoate
CID 155684884
iodomethyl prop-2-ynoate
CID 89038974
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
CID 10976681
ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one
CID 159794619
ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
ethyl prop-2-ynoate;5-phenyl-1H-pyrazole
CID 159627857
[(3S)-3-methylpentyl] prop-2-ynoate
CID 101053200
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
diethyl 2-but-3-yn-2-ylidenepropanedioate
CID 59650926

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-ynoate?
The IUPAC name of ethyl prop-2-ynoate (CID 12182) is ethyl prop-2-ynoate.
What is the SMILES notation for ethyl prop-2-ynoate?
The canonical SMILES for ethyl prop-2-ynoate is C#CC(=O)OCC.
What is the InChIKey of ethyl prop-2-ynoate?
The InChIKey is FMVJYQGSRWVMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3.
What are the key properties of ethyl prop-2-ynoate?
ethyl prop-2-ynoate has a molecular weight of 98.10 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-ynoate is sourced from PubChem (CID 12182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).