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
4.7490 1.4807 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4201 0.5077 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -0.6841 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -0.2878 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -0.5121 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -1.0894 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -0.1116 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -0.3332 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 0.0796 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 0.6550 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 -0.1204 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 0.2655 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 1.2249 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1182 1.5941 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8604 -0.9952 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3195 -0.9983 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2344 -1.6882 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 1.4762 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 1.1954 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0655 2.5303 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3961 0.1941 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 1.0130 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 -1.1619 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8207 0.3751 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9594 0.7638 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0543 0.7175 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1597 2.0991 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6854 2.2564 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 0.6790 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9024 2.1275 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -0.8355 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 -1.3542 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 -1.7572 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 -2.0382 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 -1.0920 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -0.3681 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 -1.6410 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 -1.4820 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 -2.6845 -0.6973 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