Monomers
2-Butenedioic acid (2E)-, 1,4-dipropyl ester
Identifiers
IUPAC name
dipropyl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InchI Key
DSTWFRCNXMNXTR-AATRIKPKSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Canonical SMILES
CCCOC(=O)C=CC(=O)OCCC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.449
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
30 29 0 0 0 0 0 0 0 0999 V2000
4.8752 0.5927 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3343 1.4760 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5201 0.9092 -1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 0.2883 -1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -0.8347 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -1.5208 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 -1.2552 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -0.5504 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 -0.9434 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 -1.9986 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 -0.2141 -0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -0.5849 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.6745 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 0.6190 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 0.4099 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 1.1371 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 -0.3396 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 2.3014 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 2.0133 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1376 0.2934 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 1.8049 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -2.1505 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 0.3517 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 0.1473 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3792 -1.5870 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 -0.9091 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 -1.5319 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 1.2473 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4300 1.1645 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 0.3387 2.5425 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
12 13 1 0
13 14 1 0
1 15 1 0
1 16 1 0
1 17 1 0
2 18 1 0
2 19 1 0
3 20 1 0
3 21 1 0
7 22 1 0
8 23 1 0
12 24 1 0
12 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers