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
-5.8109 -0.7153 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5045 -0.0319 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 -0.5118 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 0.1096 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 1.2801 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 2.2498 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 1.4800 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 0.4945 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 0.7313 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 1.8491 0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 -0.2617 0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9657 -0.0940 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7385 -0.1625 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2210 0.0041 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -1.1527 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 -0.8344 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 0.8022 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2495 -0.5701 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 -1.8464 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5811 -0.3675 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 -0.5145 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 1.0129 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 -0.9806 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 2.4757 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 0.9090 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 0.7150 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -1.0839 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 1.0783 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7576 -0.5618 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5360 -0.2361 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 -1.4994 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8004 -1.9965 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -0.7868 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -1.3378 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -1.5397 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -0.7748 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2308 1.0162 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 1.4366 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 0.2155 -2.3289 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