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
-3.0038 1.8306 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 0.5994 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -0.5802 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -0.3161 -0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 -0.4123 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2919 -0.7428 1.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -0.1400 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 -0.2319 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 0.0518 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 0.3812 -1.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7072 -0.0302 0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 0.2550 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 -1.7699 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 2.4856 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 1.6187 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 2.4678 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 0.7368 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4717 0.3200 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 -0.8575 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 0.1495 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 -0.5194 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 0.5007 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8521 1.0485 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3158 -0.6927 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1094 -1.7061 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3245 -1.7298 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 -2.7164 -0.1729 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