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Home > Other Heterocycles > 79570-01-7
79570-01-7 | 2-Propenoic acid,2-cyano-3-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)-
CAS No: 79570-01-7 Catalog No: AG00585C MDL No:
Product Description
Catalog Number:
AG00585C
Chemical Name:
2-Propenoic acid,2-cyano-3-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)-
CAS Number:
79570-01-7
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
(E)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
InChI:
InChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16)/b9-5+
InChI Key:
FVXWDDLIMBRDJT-WEVVVXLNSA-N
SMILES:
N#CC(=CC1CCC2CC1C2(C)C)C(=O)O
EC Number:
279-186-2
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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