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88088-40-8 | 3,6-Cycloheptadiene-1,2,5-trione, 4-(1-methylethyl)-
CAS No: 88088-40-8 Catalog No: AG004H3B MDL No:
Product Description
Catalog Number:
AG004H3B
Chemical Name:
3,6-Cycloheptadiene-1,2,5-trione, 4-(1-methylethyl)-
CAS Number:
88088-40-8
Molecular Formula:
C10H10O3
Molecular Weight:
178.1846
IUPAC Name:
4-propan-2-ylcyclohepta-3,6-diene-1,2,5-trione
InChI:
InChI=1S/C10H10O3/c1-6(2)7-5-10(13)9(12)4-3-8(7)11/h3-6H,1-2H3
InChI Key:
JAJPZWRFMAJYDM-UHFFFAOYSA-N
SMILES:
CC(C1=CC(=O)C(=O)C=CC1=O)C
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.187g/mol
Monoisotopic Mass:
178.063g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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