3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
3.3937 0.8995 -0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -2.8104 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 1.3467 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 2.4523 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 2.5859 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 1.3782 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 2.9819 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -2.9096 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 -2.5044 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 -1.7700 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -0.0001 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 3.1555 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0093 -2.0823 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 -0.7223 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -0.9557 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -1.5596 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 0.0973 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -0.5068 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 0.3217 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 0.6024 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 3.4160 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5132 2.2224 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 1.6520 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 3.3531 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 1.3619 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7587 1.6435 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 2.2210 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 3.9189 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1630 -3.7433 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 -3.2984 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 -1.6918 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3595 -3.3479 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 -0.4099 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 3.9312 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 3.4480 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 2.2218 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -0.3288 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -1.1785 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -2.2027 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -0.3383 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 1.8160 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 0.7208 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 -0.3839 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 1.3384 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 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 11 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
4.2 InChI
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
4.3 InChIKey
OQWKEEOHDMUXEO-BQYQJAHWSA-N
4.4 Canonical SMILES
CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
4.5 Isomeric SMILES
CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
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)
