Molecule ID: 22833596

IUPAC Name: 3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

Description: The molecule is an O-acylcarnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It has a role as a human metabolite. It derives from a tiglic acid. It is a tautomer of a 2-ethylacryloylcarnitine.

SMILES: C/C=C(\C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 1.6