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
-3.0221 1.1320 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 0.2649 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 -0.8448 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 -0.2431 -0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -0.4696 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -1.2399 1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 0.1328 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -0.1356 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 0.4514 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 1.2103 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 0.1819 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7964 0.7875 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 -1.6813 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 0.5369 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 2.0646 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9339 1.3328 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 0.9369 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 -0.1396 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 -1.4850 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 0.7805 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -0.7879 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 1.8879 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 0.4428 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 0.5721 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 -1.7183 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 -1.2409 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 -2.7293 -1.5143 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