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
6.0229 0.5541 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 0.4589 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 -0.2070 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 -0.3013 0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6648 0.3638 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 1.0702 -1.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 0.2844 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 -0.4352 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 -0.5260 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 -1.2434 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 0.1409 -0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 0.0633 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 1.4223 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1238 1.4867 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7129 -0.5365 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4254 -1.1998 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 -1.5250 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4955 -0.2418 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3535 0.5050 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3385 1.5139 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -0.0974 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 1.4773 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 0.4682 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 0.8392 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 -0.6208 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 2.1149 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 1.7631 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 0.5090 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3692 2.3028 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 1.6923 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 0.0925 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2066 -1.5192 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 -0.7884 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 -0.5420 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 -1.9838 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -1.7726 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 -2.1496 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 -2.1084 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 -1.3248 -0.8992 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