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10275-07-7 | 1,4-Cyclohexadiene-1-acetic acid, 3,6-dioxo-
CAS No: 10275-07-7 Catalog No: AG0008AN MDL No:
Product Description
Catalog Number:
AG0008AN
Chemical Name:
1,4-Cyclohexadiene-1-acetic acid, 3,6-dioxo-
CAS Number:
10275-07-7
Molecular Formula:
C8H6O4
Molecular Weight:
166.1308
IUPAC Name:
2-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetic acid
InChI:
InChI=1S/C8H6O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChI Key:
RAPRJRLALQKSHB-UHFFFAOYSA-N
SMILES:
OC(=O)CC1=CC(=O)C=CC1=O
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.027g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
166.132g/mol
Monoisotopic Mass:
166.027g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
Literature
| Title | Journal |
|---|---|
| Determination of the structure of a hybrid between 2-(1,4-benzoquinone)acetic acid and a linear peptide by electrospray ionization mass spectrometry. | Rapid communications in mass spectrometry : RCM 20060101 |
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