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
-2.7727 1.3841 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -0.0704 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 -0.5726 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 -0.3533 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 0.4501 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 0.9663 2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 0.6906 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 0.1185 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 0.3901 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 1.1235 0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 -0.1771 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 0.0572 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 -2.0576 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 1.9240 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 1.6088 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 1.7381 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -0.6338 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -0.2226 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 -0.0376 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 1.3252 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 -0.5214 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 -0.9329 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 0.4727 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.6884 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 -2.3443 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 -2.6429 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 -2.3711 -0.1028 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