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
6.3601 -0.8981 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 -1.1766 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2047 0.0711 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.3169 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 0.0461 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 0.7141 0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 -0.3468 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 -0.0267 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 -0.4546 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 -1.1281 -1.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -0.1082 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 -0.4789 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 0.7857 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3099 1.6357 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -1.3383 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 0.7837 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 0.8736 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8922 -1.8933 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9259 -0.2174 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 -0.5801 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -1.7289 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0727 -1.8563 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 0.6470 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -0.9412 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 -1.0596 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 1.3476 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1695 0.5396 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 1.5167 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 1.4235 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 2.7332 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 -0.6938 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2021 -1.8581 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6607 -2.1174 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 1.7525 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 0.2096 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 0.9249 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 1.7685 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8873 1.1717 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7641 0.2744 -2.5120 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