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827028-05-7 | Benzoic acid, 4-(1-heptynyl)-, ethyl ester
CAS No: 827028-05-7 Catalog No: AG004WE7 MDL No:
Product Description
Catalog Number:
AG004WE7
Chemical Name:
Benzoic acid, 4-(1-heptynyl)-, ethyl ester
CAS Number:
827028-05-7
Molecular Formula:
C16H20O2
Molecular Weight:
244.3288
IUPAC Name:
ethyl 4-hept-1-ynylbenzoate
InChI:
InChI=1S/C16H20O2/c1-3-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18-4-2/h10-13H,3-7H2,1-2H3
InChI Key:
XFOYCVYAAUBOEQ-UHFFFAOYSA-N
SMILES:
CCCCCC#Cc1ccc(cc1)C(=O)OCC
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.146g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
244.334g/mol
Monoisotopic Mass:
244.146g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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