Monomers
4-O-butyl 1-O-methyl (E)-but-2-enedioate
Identifiers
IUPAC name
4-O-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InchI Key
WXDKFJRADUJSAK-AATRIKPKSA-N
SMILES
CCCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCCOC(=O)/C=C/C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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
27 26 0 0 0 0 0 0 0 0999 V2000
-4.5951 -0.5001 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 0.4848 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 0.2541 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 0.4706 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5084 0.2522 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 0.3845 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 0.7056 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 0.1698 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 -0.1600 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7098 -0.3772 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1768 -0.6924 1.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6015 -0.2326 -0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 -0.4508 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7216 -0.5456 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -1.5035 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 -0.1305 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 1.4969 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7016 0.3786 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 0.9330 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -0.7780 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -0.2258 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 1.5398 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 0.2842 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6313 -0.2788 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3152 0.3288 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1672 -1.4590 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4928 -0.3485 -1.3636 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
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
3 19 1 0
3 20 1 0
4 21 1 0
4 22 1 0
8 23 1 0
9 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers