3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
8.8677 0.5591 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8120 -1.4466 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 0.5302 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 -0.3518 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -0.2654 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 0.4882 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 0.6120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 -0.3940 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 -0.2412 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 0.4434 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 0.5819 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4342 -0.4386 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -0.2721 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7340 0.3476 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 0.6010 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9777 -0.5277 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7617 -0.2261 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 1.2285 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 1.1387 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -0.9274 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -1.0734 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -0.9913 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -0.8432 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7189 1.1972 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 1.0785 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 1.3082 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 1.2148 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 -0.9688 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -1.1167 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -0.9533 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -0.8350 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 1.1818 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1441 0.9995 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 1.1889 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 1.2820 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4768 -0.9832 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3582 -1.1931 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2103 -0.9413 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 -0.9122 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8255 1.0908 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6910 0.9026 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 1.2042 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 1.2684 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9384 -1.2583 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0745 -1.0713 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8743 0.0854 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6929 0.0287 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
pentadecanoic acid
4.2 InChI
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
4.3 InChIKey
WQEPLUUGTLDZJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
-
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)
