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100460-45-5 | 2,5-Cycloheptadiene-1,4-dione, 7,7-dimethoxy-5-methyl-
CAS No: 100460-45-5 Catalog No: AG00021O MDL No:
Product Description
Catalog Number:
AG00021O
Chemical Name:
2,5-Cycloheptadiene-1,4-dione, 7,7-dimethoxy-5-methyl-
CAS Number:
100460-45-5
Molecular Formula:
C10H12O4
Molecular Weight:
196.1999
IUPAC Name:
7,7-dimethoxy-5-methylcyclohepta-2,5-diene-1,4-dione
InChI:
InChI=1S/C10H12O4/c1-7-6-10(13-2,14-3)9(12)5-4-8(7)11/h4-6H,1-3H3
InChI Key:
HUJRZMNAFUQIJP-UHFFFAOYSA-N
SMILES:
COC1(OC)C=C(C)C(=O)C=CC1=O
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.074g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.202g/mol
Monoisotopic Mass:
196.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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