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136689-74-2 | 2-Furancarboxylic acid, 5-(1-oxo-2-hexadecyn-1-yl)-
CAS No: 136689-74-2 Catalog No: AG00127O MDL No:
Product Description
Catalog Number:
AG00127O
Chemical Name:
2-Furancarboxylic acid, 5-(1-oxo-2-hexadecyn-1-yl)-
CAS Number:
136689-74-2
Molecular Formula:
C21H30O4
Molecular Weight:
346.4605
IUPAC Name:
5-hexadec-2-ynoylfuran-2-carboxylic acid
InChI:
InChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)19-16-17-20(25-19)21(23)24/h16-17H,2-13H2,1H3,(H,23,24)
InChI Key:
NJVSDWYYIPSXJX-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCC#CC(=O)c1ccc(o1)C(=O)O
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.214g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
346.467g/mol
Monoisotopic Mass:
346.214g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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