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
6.4101 -0.6813 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 -0.5711 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.3089 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 0.4956 0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 0.0930 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 -0.4506 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 0.3152 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -0.0402 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 0.1875 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 0.7408 2.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 -0.2035 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -0.0452 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 0.9054 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3414 0.3461 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 -1.3180 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -0.6947 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 1.6070 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9723 -1.5953 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0522 0.2001 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1428 -0.8244 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -0.0928 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7373 -1.5562 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -0.1916 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 0.7893 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2323 0.4559 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 1.0383 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 1.8966 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 -0.7663 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4697 0.7103 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 0.6918 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 -2.0112 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1868 -1.0808 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -1.8031 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -0.8724 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.6504 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 -0.0501 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 2.2780 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7105 1.3526 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3487 2.0869 0.3722 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