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113445-19-5 | 2,5-Cyclohexadiene-1-carboxylic acid, 3-methoxy-, methyl ester
CAS No: 113445-19-5 Catalog No: AG0008M1 MDL No:
Product Description
Catalog Number:
AG0008M1
Chemical Name:
2,5-Cyclohexadiene-1-carboxylic acid, 3-methoxy-, methyl ester
CAS Number:
113445-19-5
Molecular Formula:
C9H12O3
Molecular Weight:
168.1898
IUPAC Name:
methyl 3-methoxycyclohexa-2,5-diene-1-carboxylate
InChI:
InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-4,6-7H,5H2,1-2H3
InChI Key:
TUZVLAQOBQQCJD-UHFFFAOYSA-N
SMILES:
COC1=CC(C=CC1)C(=O)OC
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.192g/mol
Monoisotopic Mass:
168.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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