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
-4.4110 -1.1902 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8043 -0.9837 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 0.2712 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 0.0518 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 0.8598 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 1.8362 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 0.5661 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 1.2993 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 0.9577 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 1.6624 1.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 -0.1268 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 -0.4570 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -0.3947 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 -0.7595 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 -1.8163 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 2.4850 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 0.4490 -2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2218 -0.7388 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 -0.6183 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -2.2528 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8989 -0.9069 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4787 -1.8823 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4749 1.1436 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 -0.2960 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.3067 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -1.1388 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 0.6410 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 -1.8180 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 -0.5258 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4105 -0.1488 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8721 -2.0559 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 -2.5615 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 -1.9132 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 3.1973 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 2.2452 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 3.0394 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 0.6986 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9439 1.3363 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -0.4616 -2.8367 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