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
-6.4607 -0.1910 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 0.4884 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3118 -0.5419 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 -0.0168 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8476 -0.4671 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 -1.3853 -0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 0.1138 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -0.2760 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 0.3242 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 1.2374 1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -0.0584 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 0.5789 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 1.3009 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1885 1.9679 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0652 -0.4957 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 -1.3448 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0747 -1.1930 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2959 0.1312 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3701 -1.2835 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7661 0.1460 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3412 1.3898 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 0.8019 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -1.3308 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 0.9093 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 1.3386 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 0.6250 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 2.0798 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5895 2.7889 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0156 1.2103 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9727 2.3774 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9010 -0.6915 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 -1.4343 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 -0.1010 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -1.5105 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 -1.0872 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 -2.2935 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 -0.4922 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -2.0816 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -1.5337 1.9619 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