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
-4.3186 -0.9733 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -0.0503 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 0.1074 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 0.6576 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 -0.0565 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 -1.2191 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 0.5386 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -0.1085 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 0.5109 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 1.7003 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -0.1419 0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0321 0.4311 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.3059 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2069 0.3137 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 0.5733 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -1.4928 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 0.9245 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 -0.8356 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 -0.6730 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 -2.0343 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 0.9367 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2287 -0.4629 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -0.9393 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 1.5573 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 1.4692 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 -1.3729 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -0.2600 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2088 1.4033 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9106 -0.1801 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 0.2031 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6556 -0.2909 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 0.7053 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 1.4898 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 -1.5783 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -2.1166 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2484 -1.8249 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2489 0.2573 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0898 1.6446 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 1.4929 1.8164 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