3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
-2.8308 -2.0263 -0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 1.9954 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -2.3432 1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2155 1.3531 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1306 -0.2476 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8842 0.9540 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1488 -1.5721 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 0.8977 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -0.9680 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 -1.1693 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -0.1282 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 0.6963 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 -0.3705 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 0.3662 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 0.8534 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 0.7033 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 0.7513 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 -2.6330 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 -3.7485 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 0.8000 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 2.1942 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9093 3.6419 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0947 -0.1150 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3626 -0.2906 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9537 1.8720 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6719 1.0088 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8957 -1.5589 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1738 -1.8014 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4026 -2.3875 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -2.1841 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 0.9050 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 0.4653 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 1.6777 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 -1.3917 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 1.2066 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 0.0086 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 -4.4756 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0828 -4.2546 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 -3.3445 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 4.2579 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9856 3.9291 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 3.7969 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 15 3 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
16 36 1 0 0 0 0
17 20 3 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1E,3E,5E)-3-acetyloxytetradeca-1,3,5-trien-8,10-diynyl] acetate
4.2 InChI
InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h11-15H,4-5,10H2,1-3H3/b12-11+,15-14+,18-13+
4.3 InChIKey
LEVIMOJJRLVUND-JOUCHLKOSA-N
4.4 Canonical SMILES
CCCC#CC#CCC=CC=C(C=COC(=O)C)OC(=O)C
4.5 Isomeric SMILES
CCCC#CC#CC/C=C/C=C(\C=C\OC(=O)C)/OC(=O)C
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
