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188852-87-1 | 1,4-Cyclohexadiene-1,3-dicarboxylic acid, 3-methyl-
CAS No: 188852-87-1 Catalog No: AG002HEM MDL No:
Product Description
Catalog Number:
AG002HEM
Chemical Name:
1,4-Cyclohexadiene-1,3-dicarboxylic acid, 3-methyl-
CAS Number:
188852-87-1
Molecular Formula:
C9H10O4
Molecular Weight:
182.1733
IUPAC Name:
3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
InChI:
InChI=1S/C9H10O4/c1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2,4-5H,3H2,1H3,(H,10,11)(H,12,13)
InChI Key:
HNCORRNHSIRYJK-UHFFFAOYSA-N
SMILES:
OC(=O)C1=CC(C=CC1)(C)C(=O)O
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
182.175g/mol
Monoisotopic Mass:
182.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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