Monomers
Dioctyl fumarate
Identifiers
IUPAC name
dioctyl (E)-but-2-enedioate
InchI
InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15+
InchI Key
TVWTZAGVNBPXHU-FOCLMDBBSA-N
SMILES
CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC
Canonical SMILES
CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC
Isomeric SMILES
CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C20H36O4
Heavy Atom Count
24
Molecular Weight
340.504
Exact Molecular Weight
340.2614
Valence Electrons
140
Radical Electrons
0
tPSA
52.6
MolLogP
5.35
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
60 59 0 0 0 0 0 0 0 0999 V2000
-6.7785 1.4605 -4.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7056 1.7296 -2.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8433 0.5832 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5200 0.2074 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 1.3347 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 0.9096 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 -0.2547 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4083 -0.6466 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -0.9962 0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2502 -1.4090 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 -1.4259 1.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -1.7681 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -2.1560 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -2.3446 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -2.1602 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 -2.7880 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 -2.9903 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -1.7427 2.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 -0.6522 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 -1.0812 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6865 0.0035 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 1.2545 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5892 2.2686 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6265 2.5943 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9536 2.2294 -3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3691 0.4537 -4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2566 1.6600 -5.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 2.6787 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7331 1.8758 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2710 -0.3158 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5120 0.9159 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8158 -0.2721 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8053 -0.5910 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 1.6630 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 2.2268 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 0.6111 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 1.7369 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 -1.1375 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 -0.0436 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 0.2316 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 -1.4769 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 -1.6977 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -2.3848 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8516 -3.3762 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 -3.8075 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -1.3241 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9592 -2.0567 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -0.4809 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 0.2894 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8052 -1.4196 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8979 -1.9390 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 0.2432 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6598 -0.3768 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 1.6835 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7253 1.0831 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5059 1.8542 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8943 3.1741 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7675 3.6654 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5758 2.4902 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7958 2.0042 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 3
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 28 1 0
2 29 1 0
3 30 1 0
3 31 1 0
4 32 1 0
4 33 1 0
5 34 1 0
5 35 1 0
6 36 1 0
6 37 1 0
7 38 1 0
7 39 1 0
8 40 1 0
8 41 1 0
12 42 1 0
13 43 1 0
17 44 1 0
17 45 1 0
18 46 1 0
18 47 1 0
19 48 1 0
19 49 1 0
20 50 1 0
20 51 1 0
21 52 1 0
21 53 1 0
22 54 1 0
22 55 1 0
23 56 1 0
23 57 1 0
24 58 1 0
24 59 1 0
24 60 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers