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823228-26-8 | Benzoic acid, 3-(3-decene-1,5-diynyl)-
CAS No: 823228-26-8 Catalog No: AG004YRS MDL No:
Product Description
Catalog Number:
AG004YRS
Chemical Name:
Benzoic acid, 3-(3-decene-1,5-diynyl)-
CAS Number:
823228-26-8
Molecular Formula:
C17H16O2
Molecular Weight:
252.3077
IUPAC Name:
3-dec-3-en-1,5-diynylbenzoic acid
InChI:
InChI=1S/C17H16O2/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(14-15)17(18)19/h7-8,10,12-14H,2-4H2,1H3,(H,18,19)
InChI Key:
MQUIXAKCHLCWGU-UHFFFAOYSA-N
SMILES:
CCCCC#CC=CC#Cc1cccc(c1)C(=O)O
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.115g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.313g/mol
Monoisotopic Mass:
252.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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