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
-5.8619 1.8642 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 1.8374 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.5799 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 0.4821 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 -0.5033 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 -1.3862 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 -0.5408 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3947 0.3482 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 0.2615 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 1.1251 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -0.7468 0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -0.8828 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 -2.1436 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 -2.2887 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -0.7994 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 1.4739 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4840 0.5023 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2836 1.0996 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 2.8825 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2146 1.6010 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 2.7552 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 1.7698 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 -0.2809 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 -1.3670 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 -0.0281 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -1.9676 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 -3.0092 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 -1.4610 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2016 -3.2548 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3270 -2.2894 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 -1.6282 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7836 -0.8782 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 0.1409 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 2.1010 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 2.0655 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 1.1307 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 0.0857 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3601 -0.1655 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 1.5149 -1.7322 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