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
-5.4203 1.7945 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.0261 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 -0.2498 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 0.0074 -0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -0.2678 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 -0.7596 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 0.0223 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5024 -0.2307 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 0.0556 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 0.5493 -1.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -0.2138 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 0.0219 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0969 0.9626 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 0.4158 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 -1.3063 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -0.8062 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 -1.2745 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 1.2375 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5041 2.0944 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8461 2.7487 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5035 1.6558 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0632 0.8286 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 -0.6839 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 0.4462 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 0.4604 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 1.9248 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0451 1.1585 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2895 -0.1616 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4834 1.2873 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 -0.1687 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 -1.7961 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0364 -1.1491 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 -1.9851 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 -0.1621 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 -1.8165 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 -0.9622 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 -2.1397 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9649 -1.6423 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 -0.9218 -1.6480 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