prop-2-ynyl acetate

C5H5O2- — CID 101079609

IUPACprop-2-ynyl acetate
SMILES[C-]#CCOC(C)=O
InChIInChI=1S/C5H5O2/c1-3-4-7-5(2)6/h4H2,2H3/q-1
InChIKeyXKMFNWLIARLJKJ-UHFFFAOYSA-N
MW97.09 g/mol
LogP0.14
Rot. Bonds1

About prop-2-ynyl acetate

prop-2-ynyl acetate (PubChem CID 101079609) has the molecular formula C5H5O2- and a molecular weight of 97.09 g/mol. Its IUPAC name is prop-2-ynyl acetate.

Molecular Properties

Compound Nameprop-2-ynyl acetate
PubChem CID101079609
Molecular FormulaC5H5O2-
Molecular Weight97.09 g/mol
Exact Mass97.03
IUPAC Nameprop-2-ynyl acetate
SMILES[C-]#CCOC(C)=O
InChIInChI=1S/C5H5O2/c1-3-4-7-5(2)6/h4H2,2H3/q-1
InChIKeyXKMFNWLIARLJKJ-UHFFFAOYSA-N
XLogP0.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.09
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
pent-2-ynyl acetate
CID 11062392
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
5-acetyloxypent-3-ynyl acetate
CID 58361952
butane-2,3-dione;5-oxohex-2-ynyl acetate
CID 5314359
acetyloxymethyl acetate;azane
CID 172795061
carbon dioxide;ethyl acetate
CID 86667926
ethyl acetate;methanedithione
CID 88868108
but-2-yne;ethyl acetate
CID 175723988
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl acetate?
The IUPAC name of prop-2-ynyl acetate (CID 101079609) is prop-2-ynyl acetate.
What is the SMILES notation for prop-2-ynyl acetate?
The canonical SMILES for prop-2-ynyl acetate is [C-]#CCOC(C)=O.
What is the InChIKey of prop-2-ynyl acetate?
The InChIKey is XKMFNWLIARLJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5O2/c1-3-4-7-5(2)6/h4H2,2H3/q-1.
What are the key properties of prop-2-ynyl acetate?
prop-2-ynyl acetate has a molecular weight of 97.09 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl acetate is sourced from PubChem (CID 101079609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).