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
-4.4777 0.5145 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 0.6174 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -0.4998 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -0.3031 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -0.0920 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -0.0600 1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 0.1005 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 0.3038 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 0.4970 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7668 0.6941 1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 0.4640 -0.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5055 0.6510 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -1.8595 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8578 -0.3654 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 0.2927 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9601 1.4595 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 0.5789 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 1.5699 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 -0.4426 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 0.0821 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 0.3303 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8703 -0.2525 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5153 1.5008 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1681 0.9498 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8793 -2.5889 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 -2.1818 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 -1.9607 -1.3350 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