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114102-24-8 | Benzoic acid, 2-[1-(acetyloxy)-2,4-hexadiynyl]-6-hydroxy-, methyl ester (9CI)
CAS No: 114102-24-8 Catalog No: AG000AKX MDL No:
Product Description
Catalog Number:
AG000AKX
Chemical Name:
Benzoic acid, 2-[1-(acetyloxy)-2,4-hexadiynyl]-6-hydroxy-, methyl ester (9CI)
CAS Number:
114102-24-8
Molecular Formula:
C16H14O5
Molecular Weight:
286.2794
IUPAC Name:
methyl 2-(1-acetyloxyhexa-2,4-diynyl)-6-hydroxybenzoate
InChI:
InChI=1S/C16H14O5/c1-4-5-6-10-14(21-11(2)17)12-8-7-9-13(18)15(12)16(19)20-3/h7-9,14,18H,1-3H3
InChI Key:
RPEWNRQJLWWDFE-UHFFFAOYSA-N
SMILES:
CC#CC#CC(c1cccc(c1C(=O)OC)O)OC(=O)C
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.084g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
286.283g/mol
Monoisotopic Mass:
286.084g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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