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89779-94-2 | Benzoic acid, 2-[(4,4-dimethyl-2,6-dioxocyclohexylidene)acetyl]-
CAS No: 89779-94-2 Catalog No: AG00409H MDL No:
Product Description
Catalog Number:
AG00409H
Chemical Name:
Benzoic acid, 2-[(4,4-dimethyl-2,6-dioxocyclohexylidene)acetyl]-
CAS Number:
89779-94-2
Molecular Formula:
C17H16O5
Molecular Weight:
300.3059
IUPAC Name:
2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetyl]benzoic acid
InChI:
InChI=1S/C17H16O5/c1-17(2)8-14(19)12(15(20)9-17)7-13(18)10-5-3-4-6-11(10)16(21)22/h3-7H,8-9H2,1-2H3,(H,21,22)
InChI Key:
NUZPHLMVZIGNTB-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)CC(=O)C1=CC(=O)c1ccccc1C(=O)O
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.1g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.31g/mol
Monoisotopic Mass:
300.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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