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
-6.8411 1.3738 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2951 0.0620 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 -0.3598 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 0.6848 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 0.3514 0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 -0.7508 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 -1.5641 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 -1.0569 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -0.6025 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -0.0344 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 -0.7719 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 -1.3145 2.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -0.3423 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 -0.4649 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0089 0.1397 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 0.0299 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3683 0.6182 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 1.6006 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5496 2.1527 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9403 1.3779 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0526 -0.7552 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0714 0.0833 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -1.3153 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4020 -0.5435 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 0.8789 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 1.6298 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 -2.1567 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -0.4913 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 0.2991 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 0.0994 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 -0.0433 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 -1.5591 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7852 1.2136 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 -0.3683 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5571 0.5616 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7260 -1.0434 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9874 -0.1557 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7542 1.1486 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0152 1.3886 -0.2996 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