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123150-61-8 | 1,2,4-Heptatrien-6-yne, (4Z)-
CAS No: 123150-61-8 Catalog No: AG000K3A MDL No:
Product Description
Catalog Number:
AG000K3A
Chemical Name:
1,2,4-Heptatrien-6-yne, (4Z)-
CAS Number:
123150-61-8
Molecular Formula:
C7H6
Molecular Weight:
90.1225
IUPAC Name:
hepta-1,2,4-trien-6-yne
InChI:
InChI=1S/C7H6/c1-3-5-7-6-4-2/h1,5-7H,2H2
InChI Key:
SXPWVRBZSBXFPS-UHFFFAOYSA-N
SMILES:
C=C=C/C=C\C#C
Properties
Complexity:
146
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
90.047g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
90.125g/mol
Monoisotopic Mass:
90.047g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Theoretical studies on Myers-Saito and Schmittel cyclization mechanisms of hepta-1,2,4-triene-6-yne. | The journal of physical chemistry. A 20101104 |
| Mechanistic studies on the cyclization of (Z)-1,2,4-heptatrien-6-yne in methanol: a possible nonadiabatic thermal reaction. | Journal of the American Chemical Society 20050511 |
| Individually selecting multi-reference CI and its application to biradicalic cyclizations. | Computers & chemistry 20010101 |
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