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
-3.3415 -1.2686 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1419 -0.0788 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 0.9983 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 0.3993 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 0.7793 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 1.7134 -1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4018 0.1546 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 0.6115 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 -0.0064 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8271 0.3973 -0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -1.0439 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1091 -1.6058 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 1.5076 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 -2.1358 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4150 -1.5406 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 -1.0133 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 -0.4396 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 0.3624 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2048 1.8168 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -0.6605 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 1.4210 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2035 -1.8678 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -2.5464 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9482 -0.9656 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 2.3841 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 1.8508 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 0.7768 1.4402 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