Monomers
Citraconic acid di-n-butyl ester
Identifiers
IUPAC name
dibutyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h10H,4-9H2,1-3H3/b11-10-
InchI Key
CBTPGSGIWLRAKH-KHPPLWFESA-N
SMILES
CCCCOC(=O)/C=C(\C(=O)OCCCC)/C
Canonical SMILES
CCCCOC(=O)C=C(C)C(=O)OCCCC
Isomeric SMILES
CCCCOC(=O)/C=C(/C)\C(=O)OCCCC
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
2.6193
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
-4.3246 0.9734 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 0.0007 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1866 -1.1117 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 -1.9595 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7710 -1.2525 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 -1.8990 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 -3.1452 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -1.3090 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -0.0686 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 0.3386 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 1.5291 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -0.5535 0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8124 -0.1984 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 0.2894 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7649 0.6928 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 1.8014 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 0.9563 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 1.2148 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7224 1.9166 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5680 0.5329 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -0.4508 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3799 0.5718 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0914 -1.7802 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0983 -0.6593 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 -2.4067 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 -2.8035 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 -1.9883 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 -1.1388 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 0.5138 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 -0.5960 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 1.0612 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0003 1.0994 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4226 -0.1593 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 2.7659 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7218 1.5848 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1344 1.9540 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 1.8007 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4491 1.3087 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 0.5741 -1.0145 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 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
9 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
3 24 1 0
4 25 1 0
4 26 1 0
8 27 1 0
13 28 1 0
13 29 1 0
14 30 1 0
14 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