ethyl prop-2-ynoate;propanoic acid

C8H12O4 — CID 175189820

IUPACethyl prop-2-ynoate;propanoic acid
SMILESC#CC(=O)OCC.CCC(=O)O
InChIInChI=1S/C5H6O2.C3H6O2/c1-3-5(6)7-4-2;1-2-3(4)5/h1H,4H2,2H3;2H2,1H3,(H,4,5)
InChIKeyFOVUYSQQMIPROQ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.66
Rot. Bonds2

About ethyl prop-2-ynoate;propanoic acid

ethyl prop-2-ynoate;propanoic acid (PubChem CID 175189820) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl prop-2-ynoate;propanoic acid.

Molecular Properties

Compound Nameethyl prop-2-ynoate;propanoic acid
PubChem CID175189820
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl prop-2-ynoate;propanoic acid
SMILESC#CC(=O)OCC.CCC(=O)O
InChIInChI=1S/C5H6O2.C3H6O2/c1-3-5(6)7-4-2;1-2-3(4)5/h1H,4H2,2H3;2H2,1H3,(H,4,5)
InChIKeyFOVUYSQQMIPROQ-UHFFFAOYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
CID 12182
ethane;3-ethylhexane;ethyl prop-2-ynoate
CID 155684884
ethyl carbamate;propanoic acid
CID 158069728
ethyl prop-2-ynoate;5-phenyl-1H-pyrazole
CID 159627857
iodomethyl prop-2-ynoate
CID 89038974
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
CID 10976681
ethyl 2-fluoroacetate;propanoic acid
CID 175746164
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
propanoic acid;urea
CID 22102181
ethyl (2Z)-3-hydroxy-2-(iodomethylidene)-3-methylbutanoate;ethyl prop-2-ynoate;molecular iodine;propan-2-one
CID 159794619
mercury(2+);propanoic acid
CID 23623813
nickel;propanoic acid
CID 54601332

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-ynoate;propanoic acid?
The IUPAC name of ethyl prop-2-ynoate;propanoic acid (CID 175189820) is ethyl prop-2-ynoate;propanoic acid.
What is the SMILES notation for ethyl prop-2-ynoate;propanoic acid?
The canonical SMILES for ethyl prop-2-ynoate;propanoic acid is C#CC(=O)OCC.CCC(=O)O.
What is the InChIKey of ethyl prop-2-ynoate;propanoic acid?
The InChIKey is FOVUYSQQMIPROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2.C3H6O2/c1-3-5(6)7-4-2;1-2-3(4)5/h1H,4H2,2H3;2H2,1H3,(H,4,5).
What are the key properties of ethyl prop-2-ynoate;propanoic acid?
ethyl prop-2-ynoate;propanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-ynoate;propanoic acid is sourced from PubChem (CID 175189820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).