Molecule ID: 21630867

IUPAC Name: 2,6-dimethylheptyl hydrogen sulfate

Description: The molecule is an alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a 2,6-dimethylheptan-1-ol. It is a conjugate acid of a 2,6-dimethylheptyl sulfate.

SMILES: CC(C)CCCC(C)COS(=O)(=O)O

SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)

Molecular Properties:
- Polar Surface Area: 72.0 Ų
- LogP: 2.7