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100520-15-8 | 1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CAS No: 100520-15-8 Catalog No: AG000288 MDL No:
Product Description
Catalog Number:
AG000288
Chemical Name:
1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CAS Number:
100520-15-8
Molecular Formula:
C12H18O2
Molecular Weight:
194.2701
IUPAC Name:
ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
InChI:
InChI=1S/C12H18O2/c1-5-14-11(13)10-7-6-9(2)8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChI Key:
HWYHIAJMCCJYNM-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1=CC=C(CC1(C)C)C
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.131g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.274g/mol
Monoisotopic Mass:
194.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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