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
-2.5972 -1.4249 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -0.2466 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 0.8373 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 0.2897 0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 0.1334 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3028 0.5211 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -0.4266 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 -0.6238 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -0.3329 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 0.1644 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -0.6414 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 -0.3897 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 2.0863 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 -1.9487 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 -2.1449 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -1.1519 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1047 0.1453 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 -0.5761 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 1.1217 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -0.7414 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 -1.0816 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 0.2304 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 -1.2827 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 0.1968 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9642 2.2138 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 2.0829 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 2.9903 0.1369 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