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23505-33-1 | 1,3-Benzodioxole-5-carboxylic acid, 6-propyl-
CAS No: 23505-33-1 Catalog No: AG002NGF MDL No:
Product Description
Catalog Number:
AG002NGF
Chemical Name:
1,3-Benzodioxole-5-carboxylic acid, 6-propyl-
CAS Number:
23505-33-1
Molecular Formula:
C11H12O4
Molecular Weight:
208.2106
IUPAC Name:
6-propyl-1,3-benzodioxole-5-carboxylic acid
InChI:
InChI=1S/C11H12O4/c1-2-3-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5H,2-3,6H2,1H3,(H,12,13)
InChI Key:
OZBIIVWWHANCTE-UHFFFAOYSA-N
SMILES:
CCCc1cc2OCOc2cc1C(=O)O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.213g/mol
Monoisotopic Mass:
208.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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