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
5.2273 2.0549 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 0.8632 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2192 -0.2276 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0244 0.2208 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 -0.3708 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 -1.3077 1.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 0.0498 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -0.4978 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 -0.0122 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 0.9183 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 -0.5907 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 -0.2035 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2765 0.2367 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 1.4318 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -1.3766 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 -1.6085 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2091 -0.7225 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2746 2.9575 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1837 1.8971 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4477 2.2259 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 0.4032 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 1.1575 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0163 -1.0719 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 0.8643 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 0.6379 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 -0.5557 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1754 0.6184 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 1.0212 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 2.0505 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4911 2.0817 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 -1.1430 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 -1.7409 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9998 -2.2111 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 -1.8799 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -1.2321 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -2.4910 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 0.1478 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1094 -1.0794 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -1.5157 -1.0584 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