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126395-79-7 | 2,5-Cyclohexadiene-1-carboxylic acid, 3,5-dimethoxy-1-(1-methylethyl)-
CAS No: 126395-79-7 Catalog No: AG000SQB MDL No:
Product Description
Catalog Number:
AG000SQB
Chemical Name:
2,5-Cyclohexadiene-1-carboxylic acid, 3,5-dimethoxy-1-(1-methylethyl)-
CAS Number:
126395-79-7
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
3,5-dimethoxy-1-propan-2-ylcyclohexa-2,5-diene-1-carboxylic acid
InChI:
InChI=1S/C12H18O4/c1-8(2)12(11(13)14)6-9(15-3)5-10(7-12)16-4/h6-8H,5H2,1-4H3,(H,13,14)
InChI Key:
WZJFBPCXCAGUKF-UHFFFAOYSA-N
SMILES:
COC1=CC(C=C(C1)OC)(C(C)C)C(=O)O
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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