3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
1.7949 2.2424 0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 1.4983 -1.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 0.3093 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 -0.2148 1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 -0.1095 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -0.0782 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 -0.4160 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -1.1599 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1377 1.2867 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -0.3418 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 0.2116 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -0.3132 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 0.2402 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 -0.0221 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 -0.4466 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 -2.5278 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0453 0.0061 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1908 3.5793 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0816 -0.4694 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 -3.6431 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0911 0.3687 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 0.3342 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 -1.3892 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -0.8763 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -1.1743 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 -0.5729 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 0.4332 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 -0.5207 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 0.4744 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 3.6429 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 4.2360 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 3.9007 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1421 -0.4894 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -4.6319 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5065 -0.6038 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4290 0.6192 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4307 1.1473 -0.0413 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 9 2 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 19 3 0 0 0 0
16 20 3 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 4-(4-methoxycarbonylhepta-1,6-diyn-4-yl)benzoate
4.2 InChI
InChI=1S/C17H16O4/c1-5-11-17(12-6-2,16(19)21-4)14-9-7-13(8-10-14)15(18)20-3/h1-2,7-10H,11-12H2,3-4H3
4.3 InChIKey
XLNKCMVSYGASNC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C(CC#C)(CC#C)C(=O)OC
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)
