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
-5.8666 1.4305 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3706 1.4560 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 0.3637 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 0.3899 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7187 -0.6813 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 -1.6895 -0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -0.6083 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 -1.5973 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -1.4406 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 -2.3657 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.2802 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -0.1224 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 0.9751 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8881 1.1279 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 0.0771 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 -2.8466 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 0.5258 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2102 1.5252 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2704 2.3027 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3157 0.4896 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 1.2218 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9654 2.4428 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -0.6086 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 0.3241 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 -1.0709 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 1.9332 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 0.6741 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 1.0395 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1320 2.1599 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2986 0.3702 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 -0.4485 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -0.2372 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 1.1654 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 -3.5887 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 -3.3249 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -2.6674 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 -0.4016 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6455 0.6222 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 1.3633 2.1132 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