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
4.4755 -0.4477 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 -0.2444 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 0.5841 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 -0.1467 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 0.3581 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 1.4783 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7465 -0.3898 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 0.0952 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -0.6507 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5611 -1.7647 1.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -0.1582 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 -0.9004 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7608 -1.2695 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 -0.0015 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9875 -0.1731 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 1.4107 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 0.9237 2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 -1.3944 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6090 0.4041 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 -0.5412 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 -1.2580 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2265 0.2671 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 1.5551 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 -1.3537 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -1.8467 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6479 -1.8673 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -1.8558 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -0.2260 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 0.6902 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 0.5246 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0025 -0.5820 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 0.9192 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 -0.4054 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 2.2425 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 1.3500 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 1.6168 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 0.0181 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 1.4311 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9561 1.6083 1.8122 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