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827615-84-9 | 2,5-Cyclohexadiene-1-carboxylic acid, 1-methylethyl ester
CAS No: 827615-84-9 Catalog No: AG0056NF MDL No:
Product Description
Catalog Number:
AG0056NF
Chemical Name:
2,5-Cyclohexadiene-1-carboxylic acid, 1-methylethyl ester
CAS Number:
827615-84-9
Molecular Formula:
C10H14O2
Molecular Weight:
166.2170
IUPAC Name:
propan-2-yl cyclohexa-2,5-diene-1-carboxylate
InChI:
InChI=1S/C10H14O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h4-9H,3H2,1-2H3
InChI Key:
BSEAQQZQZPOZSB-UHFFFAOYSA-N
SMILES:
CC(OC(=O)C1C=CCC=C1)C
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.099g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.22g/mol
Monoisotopic Mass:
166.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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