Monomers
Citraconic acid
Identifiers
IUPAC name
(Z)-2-methylbut-2-enedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InchI Key
HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES
OC(=O)/C=C(\C(=O)O)/C
Canonical SMILES
CC(=CC(=O)O)C(=O)O
Isomeric SMILES
C/C(=C/C(=O)O)/C(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H6O4
Heavy Atom Count
9
Molecular Weight
130.099
Exact Molecular Weight
130.0266
Valence Electrons
50
Radical Electrons
0
tPSA
74.6
MolLogP
0.1019
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
3.0639 -0.5672 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -0.6779 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -1.6222 0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 0.2659 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.2011 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 1.1739 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 2.1011 -1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 1.1799 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 -0.8667 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8724 -0.9055 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 1.0569 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.0740 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -0.7943 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -1.8827 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -0.7364 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
1 10 1 0
4 11 1 0
8 12 1 0
9 13 1 0
9 14 1 0
9 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers