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
4.2450 -1.5813 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 -0.2446 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 0.2445 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.3745 -0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 1.6007 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 2.5863 -0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7851 1.8119 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 0.8167 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 1.0761 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 2.2465 -0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 0.0858 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 0.3433 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 -0.4753 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0121 -0.1236 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4601 0.0264 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 -0.5539 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 -0.6616 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -1.7708 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 -1.6076 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 -2.4349 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 0.4985 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 -0.2746 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 1.2352 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 2.8144 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 1.4300 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -0.1905 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 -1.5478 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 0.8714 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4691 -0.8893 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5052 -0.1624 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 0.1982 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 0.7133 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -1.0042 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 -1.2640 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 -0.9163 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 -0.6181 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5854 -0.5417 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -0.4016 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 -1.7093 -1.2182 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