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
-5.0290 -2.1748 2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 -1.8452 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -0.8473 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -0.4975 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 -0.6184 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 -1.0719 -1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 -0.2580 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 -0.3797 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 0.0079 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -0.1045 -2.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 0.5015 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 0.9015 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 2.3913 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 2.7850 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 0.0863 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 -0.9126 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1506 0.4384 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 -1.4294 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1590 -3.2072 2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6145 -2.1785 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -1.4579 3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 -2.7932 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 -1.2359 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 0.1303 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 0.7336 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 2.6754 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 2.9616 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 3.7845 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 2.8457 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 2.0659 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8134 0.6330 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 -0.2140 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 -0.8652 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 -0.2779 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 -1.9635 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -0.9578 -3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 1.1009 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 0.2430 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 1.0048 2.3561 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