Monomers
(E)-2-Methyl-2-butenedioic acid dibutyl ester
Identifiers
IUPAC name
dibutyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h10H,4-9H2,1-3H3/b11-10+
InchI Key
CBTPGSGIWLRAKH-ZHACJKMWSA-N
SMILES
CCCCOC(=O)/C=C(/C(=O)OCCCC)\C
Canonical SMILES
CCCCOC(=O)C=C(C)C(=O)OCCCC
Isomeric SMILES
CCCCOC(=O)/C=C(\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
6.5787 -0.7605 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 0.5546 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 0.2703 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 -0.3927 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 -0.6736 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 0.2869 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 1.4829 0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 -0.0601 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 0.8746 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 0.4624 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 1.3454 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5819 -0.8291 0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 -1.4600 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -1.4705 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 -0.2290 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9881 0.5940 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 2.3074 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7569 -1.0084 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9910 -1.5468 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5564 -0.7065 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 1.0628 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9886 1.2118 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 -0.2793 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 1.2752 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0173 0.2811 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -1.3621 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -1.1052 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4065 -1.0542 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -2.5578 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -2.2150 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 -1.9873 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 0.3702 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6571 -0.5688 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9844 1.6564 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 0.2165 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7722 0.5140 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 2.9107 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0356 2.7180 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 2.5662 -0.4934 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 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
9 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
13 28 1 0
13 29 1 0
14 30 1 0
14 31 1 0
15 32 1 0
15 33 1 0
16 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