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
-4.5855 -0.5197 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -0.1282 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 0.2107 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0599 0.5911 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0683 -0.1494 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -1.1738 -0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 0.2120 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -0.4798 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -0.1186 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 0.9126 1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -0.8046 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 -0.3915 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 1.2846 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2510 0.3608 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 -0.8362 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 -1.3911 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4199 0.6766 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 -1.0644 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 -0.7031 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 1.1026 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 -1.3515 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8183 -0.0620 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 0.4250 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7170 -1.2473 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 1.2384 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 2.2920 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 1.1148 -1.4440 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