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
-4.3411 0.9453 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 1.1051 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -0.1455 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 -0.1233 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 -0.1343 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 -0.1665 -1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -0.1098 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 -0.0762 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5319 -0.0529 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 -0.0207 2.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 -0.0665 -0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8012 -0.0460 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 -1.3704 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 0.3461 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 0.4343 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7758 1.9364 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5207 2.0066 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 1.1489 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 -0.1728 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 -0.1205 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 -0.0647 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 0.5018 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 -1.0715 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1848 0.4914 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 -2.1540 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 -1.8151 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 -1.2052 1.5007 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