Responsive image

Common name

methyl (E)-but-2-enoate

IUPAC name

methyl (E)-but-2-enoate

SMILES

O(C(=O)C=CC)C

Common name

methyl (E)-but-2-enoate

IUPAC name

methyl (E)-but-2-enoate

SMILES

O(C(=O)C=CC)C

INCHI

InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+

FORMULA

C5H8O2

Responsive image

Common name

methyl (E)-but-2-enoate

IUPAC name

methyl (E)-but-2-enoate





Molecular weight

100.116

clogP

0.492

clogS

-0.355

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

26.3

Number of Rings

0

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01594 Gemeprost Responsive image Prostaglandins; Genito Urinary System and Sex Hormones; Uterotonics;
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1jzs_ligand_1_6.mol2 1jzs 1 -5.77 C(=O)(OC)/C=C\C 7
1jzs_ligand_2_5.mol2 1jzs 0.947368 -5.94 C(=O)(OC)C=C(C)C 8
1jzs_ligand_2_63.mol2 1jzs 0.818182 -6.05 C(=O)(OCC)/C=C\C 8
5d1r_ligand_3_7.mol2 5d1r 0.782609 -6.25 C(=O)(OC(C)C)/C=C/C 9
1jzs_ligand_3_50.mol2 1jzs 0.782609 -6.22 C(=O)(OCC)C=C(C)C 9
1rhr_ligand_frag_1.mol2 1rhr 0.777778 -5.50 C=CC(=O)OC 6
5d1w_ligand_2_0.mol2 5d1w 0.722222 -6.16 C/C=C/C(=O)O 6
4tkb_ligand_2_0.mol2 4tkb 0.722222 -6.05 C/C=C/C(=O)O 6
169 , 17