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
-2.7051 1.5232 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 0.5114 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 -0.1575 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 -0.8472 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 -0.5397 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 0.4069 -0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0580 -1.2753 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -1.1410 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 -0.2080 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 0.6469 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5783 -0.2270 0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4065 0.6991 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -1.0907 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 2.2463 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 1.0284 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8731 2.0450 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 1.0736 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -0.2181 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 0.6603 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6510 -2.0924 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9088 -1.8517 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 1.4797 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 1.1335 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2801 0.1810 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 -1.3417 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 -2.0267 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -0.6184 -1.8814 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