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164114-70-9 | 2-Propenoic acid, 4-[2-(4-pentylphenyl)ethynyl]phenyl ester
CAS No: 164114-70-9 Catalog No: AG001UN9 MDL No:
Product Description
Catalog Number:
AG001UN9
Chemical Name:
2-Propenoic acid, 4-[2-(4-pentylphenyl)ethynyl]phenyl ester
CAS Number:
164114-70-9
Molecular Formula:
C22H22O2
Molecular Weight:
318.4089
IUPAC Name:
[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate
InChI:
InChI=1S/C22H22O2/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)24-22(23)4-2/h4,8-11,14-17H,2-3,5-7H2,1H3
InChI Key:
WZGOKFORZWKKEO-UHFFFAOYSA-N
SMILES:
CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OC(=O)C=C
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.162g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.416g/mol
Monoisotopic Mass:
318.162g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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