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
5.9746 0.9775 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 0.8464 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 -0.4491 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 -0.4687 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 -1.5085 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -2.3992 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 -1.5816 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 -0.6718 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 -0.7698 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 -1.7460 1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 0.1556 0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 0.1148 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 -0.0199 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2117 -0.0578 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 1.2859 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2376 0.5013 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -0.5070 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2401 1.8006 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4249 0.0387 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 1.1531 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 0.8728 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 1.6754 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 -1.3210 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 -2.4060 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 -0.7974 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 -0.9966 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 0.7754 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4614 0.4070 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7527 0.4226 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5648 -1.1261 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 1.9546 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 0.9757 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 1.9023 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 1.1068 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7661 0.2174 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 1.1849 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 -1.0560 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 0.5441 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -1.0304 -1.6358 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