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119666-00-1 | 1-Heptanone, 7-(1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-
CAS No: 119666-00-1 Catalog No: AG000PFQ MDL No:
Product Description
Catalog Number:
AG000PFQ
Chemical Name:
1-Heptanone, 7-(1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-
CAS Number:
119666-00-1
Molecular Formula:
C18H25NO3
Molecular Weight:
303.3960
IUPAC Name:
7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylheptan-1-one
InChI:
InChI=1S/C18H25NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h9-10,13H,1-8,11-12,14H2
InChI Key:
MYZMRHYQFBMHGY-UHFFFAOYSA-N
SMILES:
O=C(N1CCCC1)CCCCCCc1ccc2c(c1)OCO2
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.183g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.402g/mol
Monoisotopic Mass:
303.183g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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