Monomers
CID 92015609
Identifiers
IUPAC name
dibutan-2-yl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h8,10-11H,6-7H2,1-5H3/b9-8-
InchI Key
NGFDARIFSMXECL-HJWRWDBZSA-N
SMILES
CCC(OC(=O)/C=C(\C(=O)OC(CC)C)/C)C
Canonical SMILES
CCC(C)OC(=O)C=C(C)C(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C(/C)\C(=O)OC(C)CC
Resources
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
2.6161
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
-5.8007 0.2139 1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 0.6398 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8999 -0.5230 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 -0.0061 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 -0.0803 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -0.6179 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 0.4415 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 0.4563 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 -0.0320 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -0.5637 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 0.0707 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 -0.4260 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 0.6649 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3847 1.3416 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 -1.5683 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 1.0842 -2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7399 -1.6347 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6962 0.8374 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3985 0.3571 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0556 -0.8575 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1975 1.0988 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0873 1.3704 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 -0.9501 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 0.8810 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -0.8467 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 1.4209 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 0.2838 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2397 0.6839 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7902 2.2170 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 1.7003 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 -1.7436 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 -1.3598 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8446 -2.4631 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 0.3118 -3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 1.5125 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 1.9211 -2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -2.0877 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 -2.4772 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7250 -1.2712 -0.7854 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 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
8 16 1 0
3 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
7 24 1 0
12 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 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