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868526-38-9 | Methyl-8-hydroxy-8-(2-pentyl-oxyphenyl)-oct-5-ynoate
CAS No: 868526-38-9 Catalog No: AG004M7G MDL No:MFCD12912324
Product Description
Catalog Number:
AG004M7G
Chemical Name:
Methyl-8-hydroxy-8-(2-pentyl-oxyphenyl)-oct-5-ynoate
CAS Number:
868526-38-9
Molecular Formula:
C21H30O3
Molecular Weight:
330.4611
MDL Number:
MFCD12912324
IUPAC Name:
methyl 8-(2-hexylphenyl)-8-hydroxyoct-5-ynoate
InChI:
InChI=1S/C21H30O3/c1-3-4-5-8-13-18-14-11-12-15-19(18)20(22)16-9-6-7-10-17-21(23)24-2/h11-12,14-15,20,22H,3-5,7-8,10,13,16-17H2,1-2H3
InChI Key:
FNBRCMZPPJUPTO-UHFFFAOYSA-N
SMILES:
CCCCCCc1ccccc1C(CC#CCCCC(=O)OC)O
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.219g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.468g/mol
Monoisotopic Mass:
330.219g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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