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
-4.3548 -0.2058 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -0.4152 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 0.1592 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 0.0234 0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -0.6497 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 -1.1604 2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -0.7997 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -0.2703 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 -0.3827 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 -1.0011 0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 0.1781 -1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5490 0.0732 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 1.6293 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -0.3195 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 0.8105 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -1.0070 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 -1.5266 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 0.0282 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -0.3359 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 -1.3298 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 0.2710 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8439 0.6214 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 0.5374 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8418 -0.9852 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 1.8345 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 1.9933 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 2.2295 0.8490 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