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
-5.1802 -1.5580 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 -0.2539 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 -0.3234 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 -0.7521 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 0.0358 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 1.1944 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -0.3945 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 0.3404 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 -0.1941 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 -1.3713 0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 0.5541 -0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3981 0.1092 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 0.8956 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 0.7534 2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 0.0910 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 1.7237 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 -1.1011 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2927 -1.3898 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -2.1504 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 -2.1167 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0717 0.1410 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6200 0.5222 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 0.7413 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 -1.4346 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 -0.9383 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3367 1.9226 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0859 0.3708 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -0.2333 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 1.5919 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9697 0.7881 3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8185 -0.6314 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2555 -0.2483 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 1.0957 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 2.3635 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 1.6733 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 2.1733 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8039 -1.7272 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 -1.8030 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 -0.4595 -2.2134 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