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86826-95-1 | 1,3-Cyclohexadien-5-yne, 1,2-dimethoxy-
CAS No: 86826-95-1 Catalog No: AG004IR1 MDL No:
Product Description
Catalog Number:
AG004IR1
Chemical Name:
1,3-Cyclohexadien-5-yne, 1,2-dimethoxy-
CAS Number:
86826-95-1
Molecular Formula:
C8H8O2
Molecular Weight:
136.1479
IUPAC Name:
1,6-dimethoxycyclohexa-1,2,3,5-tetraene
InChI:
InChI=1S/C8H8O2/c1-9-7-5-3-4-6-8(7)10-2/h3,5H,1-2H3
InChI Key:
IVIPGGBVUDUMGU-UHFFFAOYSA-N
SMILES:
COC1=C(OC)C=CC#C1
Properties
Complexity:
93.3
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
136.052g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
136.15g/mol
Monoisotopic Mass:
136.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
18.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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