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
-4.0345 0.6832 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 -0.0786 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 0.3422 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 0.1075 -0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 1.0708 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 2.2652 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 0.6911 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 -0.5589 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -0.8833 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 -2.0702 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 0.1429 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0613 -0.2017 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7009 0.5179 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 0.1000 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7391 0.3252 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 -1.6681 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5051 -0.2553 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 1.5974 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0430 0.0052 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 1.0180 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 -1.1665 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 0.2401 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9726 1.4517 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 1.4784 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -1.2924 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 0.2297 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 1.6037 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 -0.7069 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 -0.2074 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 0.9891 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 0.2710 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 1.3371 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4366 -0.3302 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -1.5615 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 -1.7237 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 -2.6489 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 -0.1520 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 -1.3133 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 0.3514 -1.8934 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