Monomers
CID 14615303
Identifiers
IUPAC name
4-O-butan-2-yl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-7(2)13-9(11)6-5-8(10)12-3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
CUTKIAHYYRJIBZ-AATRIKPKSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC
Resources
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
1.0573
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
-3.7030 -1.3277 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -0.0501 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 0.8263 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 0.1823 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0275 0.6779 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 1.7943 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 -0.0771 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 0.4062 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -0.3330 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 -1.4477 -0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8596 0.1535 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0670 -0.5071 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1254 1.0617 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 -1.1400 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 -2.1665 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8911 -1.6203 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 -0.2417 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 0.5271 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 1.7895 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -1.0197 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 1.3737 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0412 -1.5324 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9099 0.0647 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2138 -0.6342 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1582 1.3948 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 0.0764 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 1.7692 -1.7223 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
3 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
7 20 1 0
8 21 1 0
12 22 1 0
12 23 1 0
12 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