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
-4.8691 -2.5768 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7032 -1.3658 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 -1.5177 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 -1.8174 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -0.9864 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5851 0.0251 0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -1.3282 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 -0.6637 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 0.5887 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 1.2704 0.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5507 1.1812 0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 2.3857 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 3.4075 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 2.9350 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 2.2644 2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -1.2869 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 -2.5999 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -3.4669 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 -2.3248 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 -2.7666 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -0.4708 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 -1.0890 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.5506 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 -2.3049 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 2.8291 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 4.4122 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 3.5377 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 1.9336 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 3.6452 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 2.9627 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 3.2302 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 1.9039 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.5588 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 -1.1481 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -2.3539 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 -0.7884 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -2.3869 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2863 -2.7310 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6483 -3.5468 0.7684 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