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
-4.4008 0.4084 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9680 0.7612 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 -0.3916 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8745 0.0344 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 -0.5913 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -1.5262 -1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -0.1930 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -0.7783 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -0.3377 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 -0.8599 -1.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2134 0.7096 0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5195 1.1403 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -0.8777 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -0.4355 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 0.2842 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 1.2979 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9847 1.6336 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 1.1212 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 -1.2268 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 0.6333 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 -1.5699 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9431 1.7603 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 1.8244 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2359 0.3219 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -1.2104 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 -0.1246 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 -1.8080 1.7094 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