Monomers
Dibutyl itaconate
Identifiers
IUPAC name
dibutyl 2-methylidenebutanedioate
InchI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3
InchI Key
OGVXYCDTRMDYOG-UHFFFAOYSA-N
SMILES
CCCCOC(=O)CC(=C)C(=O)OCCCC
Canonical SMILES
CCCCOC(=O)CC(=C)C(=O)OCCCC
Isomeric SMILES
CCCCOC(=O)CC(=C)C(=O)OCCCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.6193
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
39 38 0 0 0 0 0 0 0 0999 V2000
-6.3932 -0.7283 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 0.1036 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 -0.6651 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -1.1880 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 -0.1491 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8535 -0.3493 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -1.5268 1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 0.7478 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 1.1324 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 2.3577 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2196 0.1797 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 -1.0000 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 0.4978 0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5558 -0.4051 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 0.3870 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9471 -0.4687 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0337 0.3736 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 -0.6841 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 -0.3263 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1068 -1.7988 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3710 0.4564 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1442 0.9810 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 -1.5817 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1509 -0.0894 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9953 -1.8948 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8057 -1.7843 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 1.6304 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 0.4831 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2772 2.6365 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 3.1126 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 -0.7162 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -1.3078 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9243 1.2187 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 0.7812 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -0.8889 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7261 -1.2902 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3363 1.2360 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6849 0.7643 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9367 -0.2367 -1.1182 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 2 0
6 8 1 0
8 9 1 0
9 10 2 3
9 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
2 22 1 0
3 23 1 0
3 24 1 0
4 25 1 0
4 26 1 0
8 27 1 0
8 28 1 0
10 29 1 0
10 30 1 0
14 31 1 0
14 32 1 0
15 33 1 0
15 34 1 0
16 35 1 0
16 36 1 0
17 37 1 0
17 38 1 0
17 39 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers