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15885-84-4 | 1-Penten-4-yn-3-one
CAS No: 15885-84-4 Catalog No: AG001QYM MDL No:
Product Description
Catalog Number:
AG001QYM
Chemical Name:
1-Penten-4-yn-3-one
CAS Number:
15885-84-4
Molecular Formula:
C5H4O
Molecular Weight:
80.0847
IUPAC Name:
pent-1-en-4-yn-3-one
InChI:
InChI=1S/C5H4O/c1-3-5(6)4-2/h1,4H,2H2
InChI Key:
MGCLOSOXNJKERR-UHFFFAOYSA-N
SMILES:
C=CC(=O)C#C
Properties
Complexity:
113
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
80.026g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
80.086g/mol
Monoisotopic Mass:
80.026g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Energy barriers of vinylidene carbene reactions from the anti-hermitian contracted Schrödinger equation. | The journal of physical chemistry. A 20100114 |
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